4-phenyl-3,5-diazaheptacyclo[15.9.3.12,6.17,11.112,16.020,28.023,27]dotriaconta-1(26),2,4,6(32),7,9,11(31),12(30),13,15,17(29),18,20(28),21,23(27),24-hexadecaene

C36H22N2 — CID 160987877

IUPAC4-phenyl-3,5-diazaheptacyclo[15.9.3.12,6.17,11.112,16.020,28.023,27]dotriaconta-1(26),2,4,6(32),7,9,11(31),12(30),13,15,17(29),18,20(28),21,23(27),24-hexadecaene
SMILESc1ccc(-c2nc3cc(n2)c2cccc4ccc5ccc(cc5c42)c2cccc(c2)c2cccc3c2)cc1
InChIInChI=1S/C36H22N2/c1-2-7-25(8-3-1)36-37-33-22-34(38-36)31-14-6-9-24-17-15-23-16-18-29(21-32(23)35(24)31)27-11-4-10-26(19-27)28-12-5-13-30(33)20-28/h1-22H
InChIKeyIUTIMYIMJLAXHM-UHFFFAOYSA-N
MW482.59 g/mol
LogP9.62
Rot. Bonds1

About 4-phenyl-3,5-diazaheptacyclo[15.9.3.12,6.17,11.112,16.020,28.023,27]dotriaconta-1(26),2,4,6(32),7,9,11(31),12(30),13,15,17(29),18,20(28),21,23(27),24-hexadecaene

4-phenyl-3,5-diazaheptacyclo[15.9.3.12,6.17,11.112,16.020,28.023,27]dotriaconta-1(26),2,4,6(32),7,9,11(31),12(30),13,15,17(29),18,20(28),21,23(27),24-hexadecaene (PubChem CID 160987877) has the molecular formula C36H22N2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 4-phenyl-3,5-diazaheptacyclo[15.9.3.12,6.17,11.112,16.020,28.023,27]dotriaconta-1(26),2,4,6(32),7,9,11(31),12(30),13,15,17(29),18,20(28),21,23(27),24-hexadecaene.

Molecular Properties

Compound Name4-phenyl-3,5-diazaheptacyclo[15.9.3.12,6.17,11.112,16.020,28.023,27]dotriaconta-1(26),2,4,6(32),7,9,11(31),12(30),13,15,17(29),18,20(28),21,23(27),24-hexadecaene
PubChem CID160987877
Molecular FormulaC36H22N2
Molecular Weight482.59 g/mol
Exact Mass482.18
IUPAC Name4-phenyl-3,5-diazaheptacyclo[15.9.3.12,6.17,11.112,16.020,28.023,27]dotriaconta-1(26),2,4,6(32),7,9,11(31),12(30),13,15,17(29),18,20(28),21,23(27),24-hexadecaene
SMILESc1ccc(-c2nc3cc(n2)c2cccc4ccc5ccc(cc5c42)c2cccc(c2)c2cccc3c2)cc1
InChIInChI=1S/C36H22N2/c1-2-7-25(8-3-1)36-37-33-22-34(38-36)31-14-6-9-24-17-15-23-16-18-29(21-32(23)35(24)31)27-11-4-10-26(19-27)28-12-5-13-30(33)20-28/h1-22H
InChIKeyIUTIMYIMJLAXHM-UHFFFAOYSA-N
XLogP9.62
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-phenyl-3,5-diazaheptacyclo[15.9.3.12,6.17,11.112,16.020,28.023,27]dotriaconta-1(26),2,4,6(32),7,9,11(31),12(30),13,15,17(29),18,20(28),21,23(27),24-hexadecaene with MolForge

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Related Compounds

4-phenyl-3,5,36-triazaoctacyclo[15.11.5.12,6.17,11.112,16.020,32.023,31.026,30]hexatriaconta-1(29),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20(32),21,23(31),24,26(30),27-octadecaene
CID 158849641
2-benzo[c]phenanthren-2-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 157427505
2-benzo[g]phenanthren-3-yl-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 158860815
18-phenyl-17,19,44-triazaundecacyclo[24.12.4.42,15.116,20.121,25.06,11.029,41.030,35.036,40.05,47.012,46]octatetraconta-1(39),2(48),3,5(47),6,8,10,12(46),13,15(45),16,18,20(44),21,23,25(43),26(42),27,29(41),30,32,34,36(40),37-tetracosaene
CID 161417286
4-naphthalen-2-yl-7-(18-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21-undecaenyl)-2-phenylquinazoline
CID 167087717
2-(7-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4,6-diphenyl-1,3,5-triazine
CID 167087547
2-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 167087753
2-[4-(5-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 167087471
2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 167087474
2-[3-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 167087429
2-benzo[g]phenanthren-3-yl-4-(4-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 170132140
2-naphthalen-2-yl-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 121287323

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3,5-diazaheptacyclo[15.9.3.12,6.17,11.112,16.020,28.023,27]dotriaconta-1(26),2,4,6(32),7,9,11(31),12(30),13,15,17(29),18,20(28),21,23(27),24-hexadecaene?
The IUPAC name of 4-phenyl-3,5-diazaheptacyclo[15.9.3.12,6.17,11.112,16.020,28.023,27]dotriaconta-1(26),2,4,6(32),7,9,11(31),12(30),13,15,17(29),18,20(28),21,23(27),24-hexadecaene (CID 160987877) is 4-phenyl-3,5-diazaheptacyclo[15.9.3.12,6.17,11.112,16.020,28.023,27]dotriaconta-1(26),2,4,6(32),7,9,11(31),12(30),13,15,17(29),18,20(28),21,23(27),24-hexadecaene.
What is the SMILES notation for 4-phenyl-3,5-diazaheptacyclo[15.9.3.12,6.17,11.112,16.020,28.023,27]dotriaconta-1(26),2,4,6(32),7,9,11(31),12(30),13,15,17(29),18,20(28),21,23(27),24-hexadecaene?
The canonical SMILES for 4-phenyl-3,5-diazaheptacyclo[15.9.3.12,6.17,11.112,16.020,28.023,27]dotriaconta-1(26),2,4,6(32),7,9,11(31),12(30),13,15,17(29),18,20(28),21,23(27),24-hexadecaene is c1ccc(-c2nc3cc(n2)c2cccc4ccc5ccc(cc5c42)c2cccc(c2)c2cccc3c2)cc1.
What is the InChIKey of 4-phenyl-3,5-diazaheptacyclo[15.9.3.12,6.17,11.112,16.020,28.023,27]dotriaconta-1(26),2,4,6(32),7,9,11(31),12(30),13,15,17(29),18,20(28),21,23(27),24-hexadecaene?
The InChIKey is IUTIMYIMJLAXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2/c1-2-7-25(8-3-1)36-37-33-22-34(38-36)31-14-6-9-24-17-15-23-16-18-29(21-32(23)35(24)31)27-11-4-10-26(19-27)28-12-5-13-30(33)20-28/h1-22H.
What are the key properties of 4-phenyl-3,5-diazaheptacyclo[15.9.3.12,6.17,11.112,16.020,28.023,27]dotriaconta-1(26),2,4,6(32),7,9,11(31),12(30),13,15,17(29),18,20(28),21,23(27),24-hexadecaene?
4-phenyl-3,5-diazaheptacyclo[15.9.3.12,6.17,11.112,16.020,28.023,27]dotriaconta-1(26),2,4,6(32),7,9,11(31),12(30),13,15,17(29),18,20(28),21,23(27),24-hexadecaene has a molecular weight of 482.59 g/mol, XLogP of 9.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3,5-diazaheptacyclo[15.9.3.12,6.17,11.112,16.020,28.023,27]dotriaconta-1(26),2,4,6(32),7,9,11(31),12(30),13,15,17(29),18,20(28),21,23(27),24-hexadecaene is sourced from PubChem (CID 160987877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).