18-[4-tert-butyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]-6,6,9,9,15,24,24,27,27-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.021,30.023,28]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),21,23(28),29-decaene

C76H93BN2S — CID 167383873

About 18-[4-tert-butyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]-6,6,9,9,15,24,24,27,27-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.021,30.023,28]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),21,23(28),29-decaene

18-[4-tert-butyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]-6,6,9,9,15,24,24,27,27-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.021,30.023,28]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),21,23(28),29-decaene (PubChem CID 167383873) has the molecular formula C76H93BN2S and a molecular weight of 1077.47 g/mol. Its IUPAC name is 18-[4-tert-butyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]-6,6,9,9,15,24,24,27,27-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.021,30.023,28]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),21,23(28),29-decaene.

Molecular Properties

• Compound Name: 18-[4-tert-butyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]-6,6,9,9,15,24,24,27,27-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.021,30.023,28]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),21,23(28),29-decaene
• PubChem CID: 167383873
• Molecular Formula: C76H93BN2S
• Molecular Weight: 1077.47 g/mol
• Exact Mass: 1076.72
• IUPAC Name: 18-[4-tert-butyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]-6,6,9,9,15,24,24,27,27-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.021,30.023,28]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),21,23(28),29-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(ccc4c1C(C)(C)CCC4(C)C)B3c1c(sc3cc4c(cc13)C(C)(C)CCC4(C)C)N2c1ccc(C(C)(C)C)cc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C76H93BN2S/c1-44-36-60-65-61(37-44)79(59-27-22-46(68(3,4)5)39-49(59)48-41-55-53(38-45(48)2)71(10,11)30-31-73(55,14)15)67-64(50-42-56-57(43-62(50)80-67)75(18,19)33-32-74(56,16)17)77(65)58-26-25-52-63(76(20,21)35-34-70(52,8)9)66(58)78(60)47-23-24-51-54(40-47)72(12,13)29-28-69(51,6)7/h22-27,36-43H,28-35H2,1-21H3
• InChIKey: YXQVZOOMHABQRV-UHFFFAOYSA-N
• XLogP: 19.96
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1077.47
LogP ≤ 5	19.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[4-tert-butyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]-6,6,9,9,15,24,24,27,27-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.021,30.023,28]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),21,23(28),29-decaene?

The IUPAC name of 18-[4-tert-butyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]-6,6,9,9,15,24,24,27,27-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.021,30.023,28]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),21,23(28),29-decaene (CID 167383873) is 18-[4-tert-butyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]-6,6,9,9,15,24,24,27,27-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.021,30.023,28]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),21,23(28),29-decaene.

What is the SMILES notation for 18-[4-tert-butyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]-6,6,9,9,15,24,24,27,27-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.021,30.023,28]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),21,23(28),29-decaene?

The canonical SMILES for 18-[4-tert-butyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]-6,6,9,9,15,24,24,27,27-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.021,30.023,28]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),21,23(28),29-decaene is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(ccc4c1C(C)(C)CCC4(C)C)B3c1c(sc3cc4c(cc13)C(C)(C)CCC4(C)C)N2c1ccc(C(C)(C)C)cc1-c1cc2c(cc1C)C(C)(C)CCC2(C)C.

What is the InChIKey of 18-[4-tert-butyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]-6,6,9,9,15,24,24,27,27-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.021,30.023,28]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),21,23(28),29-decaene?

The InChIKey is YXQVZOOMHABQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H93BN2S/c1-44-36-60-65-61(37-44)79(59-27-22-46(68(3,4)5)39-49(59)48-41-55-53(38-45(48)2)71(10,11)30-31-73(55,14)15)67-64(50-42-56-57(43-62(50)80-67)75(18,19)33-32-74(56,16)17)77(65)58-26-25-52-63(76(20,21)35-34-70(52,8)9)66(58)78(60)47-23-24-51-54(40-47)72(12,13)29-28-69(51,6)7/h22-27,36-43H,28-35H2,1-21H3.

What are the key properties of 18-[4-tert-butyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]-6,6,9,9,15,24,24,27,27-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.021,30.023,28]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),21,23(28),29-decaene?

18-[4-tert-butyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]-6,6,9,9,15,24,24,27,27-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.021,30.023,28]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),21,23(28),29-decaene has a molecular weight of 1077.47 g/mol, XLogP of 19.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-tert-butyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]-6,6,9,9,15,24,24,27,27-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.021,30.023,28]dotriaconta-2(11),3,5(10),13(32),14,16,19(31),21,23(28),29-decaene is sourced from PubChem (CID 167383873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).