5,12,20,27-tetrakis(3,5-ditert-butylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene

C86H96N2 — CID 164809493

IUPAC5,12,20,27-tetrakis(3,5-ditert-butylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene
SMILESCC(C)(C)c1cc(-c2ccc3c(c2)c2c4c5ccc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc5n5c6ccc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc6c(c6c7ccc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc7n3c26)c45)cc(C(C)(C)C)c1
InChIInChI=1S/C86H96N2/c1-79(2,3)57-33-53(34-58(45-57)80(4,5)6)49-27-31-69-67(41-49)75-73-65-29-25-52(56-39-63(85(19,20)21)48-64(40-56)86(22,23)24)44-72(65)88-70-32-28-50(54-35-59(81(7,8)9)46-60(36-54)82(10,11)12)42-68(70)76(78(73)88)74-66-30-26-51(43-71(66)87(69)77(74)75)55-37-61(83(13,14)15)47-62(38-55)84(16,17)18/h25-48H,1-24H3
InChIKeyFRDMAFUWCBKSKV-UHFFFAOYSA-N
MW1157.73 g/mol
LogP25.03
Rot. Bonds4

About 5,12,20,27-tetrakis(3,5-ditert-butylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene

5,12,20,27-tetrakis(3,5-ditert-butylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene (PubChem CID 164809493) has the molecular formula C86H96N2 and a molecular weight of 1157.73 g/mol. Its IUPAC name is 5,12,20,27-tetrakis(3,5-ditert-butylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene.

Molecular Properties

Compound Name5,12,20,27-tetrakis(3,5-ditert-butylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene
PubChem CID164809493
Molecular FormulaC86H96N2
Molecular Weight1157.73 g/mol
Exact Mass1156.76
IUPAC Name5,12,20,27-tetrakis(3,5-ditert-butylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene
SMILESCC(C)(C)c1cc(-c2ccc3c(c2)c2c4c5ccc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc5n5c6ccc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc6c(c6c7ccc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc7n3c26)c45)cc(C(C)(C)C)c1
InChIInChI=1S/C86H96N2/c1-79(2,3)57-33-53(34-58(45-57)80(4,5)6)49-27-31-69-67(41-49)75-73-65-29-25-52(56-39-63(85(19,20)21)48-64(40-56)86(22,23)24)44-72(65)88-70-32-28-50(54-35-59(81(7,8)9)46-60(36-54)82(10,11)12)42-68(70)76(78(73)88)74-66-30-26-51(43-71(66)87(69)77(74)75)55-37-61(83(13,14)15)47-62(38-55)84(16,17)18/h25-48H,1-24H3
InChIKeyFRDMAFUWCBKSKV-UHFFFAOYSA-N
XLogP25.03
TPSA8.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001157.73
LogP ≤ 525.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5,12,20,27-tetrakis(3,5-ditert-butylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12,27-bis(3,5-ditert-butylphenyl)-5,20-bis(1,1-diphenylethyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene
CID 164809578
12,27-bis(3,5-ditert-butylphenyl)-5,20-bis(2-phenylpropan-2-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene
CID 164809373
12,27-ditert-butyl-5,20-bis(2,5-ditert-butylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene
CID 164809372
12,27-bis(4-tert-butylphenyl)-5,20-di(dibenzofuran-1-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene
CID 164809559
12,27-ditert-butyl-5-(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18,20,22,25(30),26,28-pentadecaene
CID 167153491
11,26-bis(3,5-ditert-butylphenyl)-6,21-bis(4-fluorophenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene
CID 164809563
3,25-dideuterio-8,30-bis(3,5-ditert-butylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene
CID 169289661
6-tert-butyl-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18,20,22,25,27,29-pentadecaene
CID 176726906
5,12,20,27-tetrakis[2,6-di(propan-2-yl)phenyl]-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene
CID 164809537
5,20-bis(3,5-ditert-butylphenyl)-12,27-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene;5,20-bis(3,5-ditert-butylphenyl)-13,28-bis(2,6-diphenylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene;6,21-di(carbazol-9-yl)-25-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(26),2(7),3,5,9,11,13,15,17(22),18,20,24-dodecaene
CID 164998671
8,13,22-tris(3,5-ditert-butylphenyl)-32-thia-1,4-diazadecacyclo[18.13.1.14,11.02,19.03,16.05,10.024,34.025,33.026,31.015,35]pentatriaconta-2(19),3(16),5(10),6,8,11,13,15(35),17,20(34),21,23,25(33),26,28,30-hexadecaene
CID 177285927
9,14,32-tris(3,5-ditert-butylphenyl)-28-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),22,24,26,30,32-hexadecaene
CID 177285953

Frequently Asked Questions

What is the IUPAC name of 5,12,20,27-tetrakis(3,5-ditert-butylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene?
The IUPAC name of 5,12,20,27-tetrakis(3,5-ditert-butylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene (CID 164809493) is 5,12,20,27-tetrakis(3,5-ditert-butylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene.
What is the SMILES notation for 5,12,20,27-tetrakis(3,5-ditert-butylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene?
The canonical SMILES for 5,12,20,27-tetrakis(3,5-ditert-butylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene is CC(C)(C)c1cc(-c2ccc3c(c2)c2c4c5ccc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc5n5c6ccc(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cc6c(c6c7ccc(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc7n3c26)c45)cc(C(C)(C)C)c1.
What is the InChIKey of 5,12,20,27-tetrakis(3,5-ditert-butylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene?
The InChIKey is FRDMAFUWCBKSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H96N2/c1-79(2,3)57-33-53(34-58(45-57)80(4,5)6)49-27-31-69-67(41-49)75-73-65-29-25-52(56-39-63(85(19,20)21)48-64(40-56)86(22,23)24)44-72(65)88-70-32-28-50(54-35-59(81(7,8)9)46-60(36-54)82(10,11)12)42-68(70)76(78(73)88)74-66-30-26-51(43-71(66)87(69)77(74)75)55-37-61(83(13,14)15)47-62(38-55)84(16,17)18/h25-48H,1-24H3.
What are the key properties of 5,12,20,27-tetrakis(3,5-ditert-butylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene?
5,12,20,27-tetrakis(3,5-ditert-butylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene has a molecular weight of 1157.73 g/mol, XLogP of 25.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12,20,27-tetrakis(3,5-ditert-butylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene is sourced from PubChem (CID 164809493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).