21-(4-methylphenyl)-14-(6-phenylphenanthren-3-yl)-21-azanonacyclo[21.10.2.02,22.03,20.05,18.06,11.012,17.027,35.030,34]pentatriaconta-1(33),2(22),3(20),4,6,8,10,12(17),13,15,18,23,25,27(35),28,30(34),31-heptadecaene;5-(4-naphthalen-2-ylnaphthalen-1-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;5-[3-(10-phenylanthracen-9-yl)phenyl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;6-(20-phenyl-20-azanonacyclo[19.16.0.02,19.03,12.04,9.013,18.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3(12),4,6,8,10,13,15,17,22,24(29),25,27,30,32,34,36-octadecaen-27-yl)phenanthrene-3-carbonitrile

C212H125N3O2 — CID 164956888

About 21-(4-methylphenyl)-14-(6-phenylphenanthren-3-yl)-21-azanonacyclo[21.10.2.02,22.03,20.05,18.06,11.012,17.027,35.030,34]pentatriaconta-1(33),2(22),3(20),4,6,8,10,12(17),13,15,18,23,25,27(35),28,30(34),31-heptadecaene;5-(4-naphthalen-2-ylnaphthalen-1-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;5-[3-(10-phenylanthracen-9-yl)phenyl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;6-(20-phenyl-20-azanonacyclo[19.16.0.02,19.03,12.04,9.013,18.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3(12),4,6,8,10,13,15,17,22,24(29),25,27,30,32,34,36-octadecaen-27-yl)phenanthrene-3-carbonitrile

21-(4-methylphenyl)-14-(6-phenylphenanthren-3-yl)-21-azanonacyclo[21.10.2.02,22.03,20.05,18.06,11.012,17.027,35.030,34]pentatriaconta-1(33),2(22),3(20),4,6,8,10,12(17),13,15,18,23,25,27(35),28,30(34),31-heptadecaene;5-(4-naphthalen-2-ylnaphthalen-1-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;5-[3-(10-phenylanthracen-9-yl)phenyl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;6-(20-phenyl-20-azanonacyclo[19.16.0.02,19.03,12.04,9.013,18.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3(12),4,6,8,10,13,15,17,22,24(29),25,27,30,32,34,36-octadecaen-27-yl)phenanthrene-3-carbonitrile (PubChem CID 164956888) has the molecular formula C212H125N3O2 and a molecular weight of 2746.35 g/mol. Its IUPAC name is 21-(4-methylphenyl)-14-(6-phenylphenanthren-3-yl)-21-azanonacyclo[21.10.2.02,22.03,20.05,18.06,11.012,17.027,35.030,34]pentatriaconta-1(33),2(22),3(20),4,6,8,10,12(17),13,15,18,23,25,27(35),28,30(34),31-heptadecaene;5-(4-naphthalen-2-ylnaphthalen-1-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;5-[3-(10-phenylanthracen-9-yl)phenyl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;6-(20-phenyl-20-azanonacyclo[19.16.0.02,19.03,12.04,9.013,18.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3(12),4,6,8,10,13,15,17,22,24(29),25,27,30,32,34,36-octadecaen-27-yl)phenanthrene-3-carbonitrile.

Molecular Properties

• Compound Name: 21-(4-methylphenyl)-14-(6-phenylphenanthren-3-yl)-21-azanonacyclo[21.10.2.02,22.03,20.05,18.06,11.012,17.027,35.030,34]pentatriaconta-1(33),2(22),3(20),4,6,8,10,12(17),13,15,18,23,25,27(35),28,30(34),31-heptadecaene;5-(4-naphthalen-2-ylnaphthalen-1-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;5-[3-(10-phenylanthracen-9-yl)phenyl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;6-(20-phenyl-20-azanonacyclo[19.16.0.02,19.03,12.04,9.013,18.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3(12),4,6,8,10,13,15,17,22,24(29),25,27,30,32,34,36-octadecaen-27-yl)phenanthrene-3-carbonitrile
• PubChem CID: 164956888
• Molecular Formula: C212H125N3O2
• Molecular Weight: 2746.35 g/mol
• Exact Mass: 2743.98
• IUPAC Name: 21-(4-methylphenyl)-14-(6-phenylphenanthren-3-yl)-21-azanonacyclo[21.10.2.02,22.03,20.05,18.06,11.012,17.027,35.030,34]pentatriaconta-1(33),2(22),3(20),4,6,8,10,12(17),13,15,18,23,25,27(35),28,30(34),31-heptadecaene;5-(4-naphthalen-2-ylnaphthalen-1-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;5-[3-(10-phenylanthracen-9-yl)phenyl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;6-(20-phenyl-20-azanonacyclo[19.16.0.02,19.03,12.04,9.013,18.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3(12),4,6,8,10,13,15,17,22,24(29),25,27,30,32,34,36-octadecaen-27-yl)phenanthrene-3-carbonitrile
• SMILES: Cc1ccc(-n2c3cc4c5ccc(-c6ccc7ccc8ccc(-c9ccccc9)cc8c7c6)cc5c5ccccc5c4cc3c3c4cccc5ccc6cccc(c6c54)c32)cc1.N#Cc1ccc2ccc3ccc(-c4ccc5c(c4)c4ccccc4c4cc6c7c8c9ccccc9ccc8c8ccccc8c7n(-c7ccccc7)c6cc54)cc3c2c1.c1ccc(-c2c3ccccc3c(-c3cccc(-c4ccc5c(c4)c4ccccc4c4cc6c(cc54)oc4ccccc46)c3)c3ccccc23)cc1.c1ccc2cc(-c3ccc(-c4ccc5c(c4)c4ccccc4c4cc6c(cc54)oc4ccccc46)c4ccccc34)ccc2c1
• InChI: InChI=1S/C61H37N.C57H32N2.C50H30O.C44H26O/c1-36-17-28-45(29-18-36)62-57-35-55-48-30-27-44(43-26-22-39-20-19-38-21-25-42(31-51(38)52(39)32-43)37-9-3-2-4-10-37)33-53(48)46-13-5-6-14-47(46)54(55)34-56(57)60-49-15-7-11-40-23-24-41-12-8-16-50(61(60)62)59(41)58(40)49;58-33-34-18-19-36-20-21-37-22-23-38(29-49(37)48(36)28-34)39-25-26-45-50(30-39)42-14-6-7-15-43(42)51-31-53-54(32-52(45)51)59(40-11-2-1-3-12-40)57-47-17-9-8-16-44(47)46-27-24-35-10-4-5-13-41(35)55(46)56(53)57;1-2-13-31(14-3-1)49-39-20-6-8-22-41(39)50(42-23-9-7-21-40(42)49)34-16-12-15-32(27-34)33-25-26-37-43(28-33)35-17-4-5-18-36(35)44-29-46-38-19-10-11-24-47(38)51-48(46)30-45(37)44;1-2-10-28-23-29(18-17-27(28)9-1)31-21-22-32(34-12-4-3-11-33(31)34)30-19-20-37-39(24-30)35-13-5-6-14-36(35)40-25-42-38-15-7-8-16-43(38)45-44(42)26-41(37)40/h2-35H,1H3;1-32H;1-30H;1-26H
• InChIKey: BHHNDWLLSOMWCW-UHFFFAOYSA-N
• XLogP: 59.68
• TPSA: 59.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2746.35
LogP ≤ 5	59.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 21-(4-methylphenyl)-14-(6-phenylphenanthren-3-yl)-21-azanonacyclo[21.10.2.02,22.03,20.05,18.06,11.012,17.027,35.030,34]pentatriaconta-1(33),2(22),3(20),4,6,8,10,12(17),13,15,18,23,25,27(35),28,30(34),31-heptadecaene;5-(4-naphthalen-2-ylnaphthalen-1-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;5-[3-(10-phenylanthracen-9-yl)phenyl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;6-(20-phenyl-20-azanonacyclo[19.16.0.02,19.03,12.04,9.013,18.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3(12),4,6,8,10,13,15,17,22,24(29),25,27,30,32,34,36-octadecaen-27-yl)phenanthrene-3-carbonitrile?

The IUPAC name of 21-(4-methylphenyl)-14-(6-phenylphenanthren-3-yl)-21-azanonacyclo[21.10.2.02,22.03,20.05,18.06,11.012,17.027,35.030,34]pentatriaconta-1(33),2(22),3(20),4,6,8,10,12(17),13,15,18,23,25,27(35),28,30(34),31-heptadecaene;5-(4-naphthalen-2-ylnaphthalen-1-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;5-[3-(10-phenylanthracen-9-yl)phenyl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;6-(20-phenyl-20-azanonacyclo[19.16.0.02,19.03,12.04,9.013,18.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3(12),4,6,8,10,13,15,17,22,24(29),25,27,30,32,34,36-octadecaen-27-yl)phenanthrene-3-carbonitrile (CID 164956888) is 21-(4-methylphenyl)-14-(6-phenylphenanthren-3-yl)-21-azanonacyclo[21.10.2.02,22.03,20.05,18.06,11.012,17.027,35.030,34]pentatriaconta-1(33),2(22),3(20),4,6,8,10,12(17),13,15,18,23,25,27(35),28,30(34),31-heptadecaene;5-(4-naphthalen-2-ylnaphthalen-1-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;5-[3-(10-phenylanthracen-9-yl)phenyl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;6-(20-phenyl-20-azanonacyclo[19.16.0.02,19.03,12.04,9.013,18.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3(12),4,6,8,10,13,15,17,22,24(29),25,27,30,32,34,36-octadecaen-27-yl)phenanthrene-3-carbonitrile.

What is the SMILES notation for 21-(4-methylphenyl)-14-(6-phenylphenanthren-3-yl)-21-azanonacyclo[21.10.2.02,22.03,20.05,18.06,11.012,17.027,35.030,34]pentatriaconta-1(33),2(22),3(20),4,6,8,10,12(17),13,15,18,23,25,27(35),28,30(34),31-heptadecaene;5-(4-naphthalen-2-ylnaphthalen-1-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;5-[3-(10-phenylanthracen-9-yl)phenyl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;6-(20-phenyl-20-azanonacyclo[19.16.0.02,19.03,12.04,9.013,18.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3(12),4,6,8,10,13,15,17,22,24(29),25,27,30,32,34,36-octadecaen-27-yl)phenanthrene-3-carbonitrile?

The canonical SMILES for 21-(4-methylphenyl)-14-(6-phenylphenanthren-3-yl)-21-azanonacyclo[21.10.2.02,22.03,20.05,18.06,11.012,17.027,35.030,34]pentatriaconta-1(33),2(22),3(20),4,6,8,10,12(17),13,15,18,23,25,27(35),28,30(34),31-heptadecaene;5-(4-naphthalen-2-ylnaphthalen-1-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;5-[3-(10-phenylanthracen-9-yl)phenyl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;6-(20-phenyl-20-azanonacyclo[19.16.0.02,19.03,12.04,9.013,18.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3(12),4,6,8,10,13,15,17,22,24(29),25,27,30,32,34,36-octadecaen-27-yl)phenanthrene-3-carbonitrile is Cc1ccc(-n2c3cc4c5ccc(-c6ccc7ccc8ccc(-c9ccccc9)cc8c7c6)cc5c5ccccc5c4cc3c3c4cccc5ccc6cccc(c6c54)c32)cc1.N#Cc1ccc2ccc3ccc(-c4ccc5c(c4)c4ccccc4c4cc6c7c8c9ccccc9ccc8c8ccccc8c7n(-c7ccccc7)c6cc54)cc3c2c1.c1ccc(-c2c3ccccc3c(-c3cccc(-c4ccc5c(c4)c4ccccc4c4cc6c(cc54)oc4ccccc46)c3)c3ccccc23)cc1.c1ccc2cc(-c3ccc(-c4ccc5c(c4)c4ccccc4c4cc6c(cc54)oc4ccccc46)c4ccccc34)ccc2c1.

What is the InChIKey of 21-(4-methylphenyl)-14-(6-phenylphenanthren-3-yl)-21-azanonacyclo[21.10.2.02,22.03,20.05,18.06,11.012,17.027,35.030,34]pentatriaconta-1(33),2(22),3(20),4,6,8,10,12(17),13,15,18,23,25,27(35),28,30(34),31-heptadecaene;5-(4-naphthalen-2-ylnaphthalen-1-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;5-[3-(10-phenylanthracen-9-yl)phenyl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;6-(20-phenyl-20-azanonacyclo[19.16.0.02,19.03,12.04,9.013,18.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3(12),4,6,8,10,13,15,17,22,24(29),25,27,30,32,34,36-octadecaen-27-yl)phenanthrene-3-carbonitrile?

The InChIKey is BHHNDWLLSOMWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N.C57H32N2.C50H30O.C44H26O/c1-36-17-28-45(29-18-36)62-57-35-55-48-30-27-44(43-26-22-39-20-19-38-21-25-42(31-51(38)52(39)32-43)37-9-3-2-4-10-37)33-53(48)46-13-5-6-14-47(46)54(55)34-56(57)60-49-15-7-11-40-23-24-41-12-8-16-50(61(60)62)59(41)58(40)49;58-33-34-18-19-36-20-21-37-22-23-38(29-49(37)48(36)28-34)39-25-26-45-50(30-39)42-14-6-7-15-43(42)51-31-53-54(32-52(45)51)59(40-11-2-1-3-12-40)57-47-17-9-8-16-44(47)46-27-24-35-10-4-5-13-41(35)55(46)56(53)57;1-2-13-31(14-3-1)49-39-20-6-8-22-41(39)50(42-23-9-7-21-40(42)49)34-16-12-15-32(27-34)33-25-26-37-43(28-33)35-17-4-5-18-36(35)44-29-46-38-19-10-11-24-47(38)51-48(46)30-45(37)44;1-2-10-28-23-29(18-17-27(28)9-1)31-21-22-32(34-12-4-3-11-33(31)34)30-19-20-37-39(24-30)35-13-5-6-14-36(35)40-25-42-38-15-7-8-16-43(38)45-44(42)26-41(37)40/h2-35H,1H3;1-32H;1-30H;1-26H.

What are the key properties of 21-(4-methylphenyl)-14-(6-phenylphenanthren-3-yl)-21-azanonacyclo[21.10.2.02,22.03,20.05,18.06,11.012,17.027,35.030,34]pentatriaconta-1(33),2(22),3(20),4,6,8,10,12(17),13,15,18,23,25,27(35),28,30(34),31-heptadecaene;5-(4-naphthalen-2-ylnaphthalen-1-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;5-[3-(10-phenylanthracen-9-yl)phenyl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;6-(20-phenyl-20-azanonacyclo[19.16.0.02,19.03,12.04,9.013,18.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3(12),4,6,8,10,13,15,17,22,24(29),25,27,30,32,34,36-octadecaen-27-yl)phenanthrene-3-carbonitrile?

21-(4-methylphenyl)-14-(6-phenylphenanthren-3-yl)-21-azanonacyclo[21.10.2.02,22.03,20.05,18.06,11.012,17.027,35.030,34]pentatriaconta-1(33),2(22),3(20),4,6,8,10,12(17),13,15,18,23,25,27(35),28,30(34),31-heptadecaene;5-(4-naphthalen-2-ylnaphthalen-1-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;5-[3-(10-phenylanthracen-9-yl)phenyl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;6-(20-phenyl-20-azanonacyclo[19.16.0.02,19.03,12.04,9.013,18.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3(12),4,6,8,10,13,15,17,22,24(29),25,27,30,32,34,36-octadecaen-27-yl)phenanthrene-3-carbonitrile has a molecular weight of 2746.35 g/mol, XLogP of 59.68, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(4-methylphenyl)-14-(6-phenylphenanthren-3-yl)-21-azanonacyclo[21.10.2.02,22.03,20.05,18.06,11.012,17.027,35.030,34]pentatriaconta-1(33),2(22),3(20),4,6,8,10,12(17),13,15,18,23,25,27(35),28,30(34),31-heptadecaene;5-(4-naphthalen-2-ylnaphthalen-1-yl)-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;5-[3-(10-phenylanthracen-9-yl)phenyl]-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene;6-(20-phenyl-20-azanonacyclo[19.16.0.02,19.03,12.04,9.013,18.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3(12),4,6,8,10,13,15,17,22,24(29),25,27,30,32,34,36-octadecaen-27-yl)phenanthrene-3-carbonitrile is sourced from PubChem (CID 164956888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).