26-tert-butyl-N,N-dinaphthalen-2-yl-4-phenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-1,4,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),5,7,9,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaen-33-amine

C76H61BN4S — CID 177279192

About 26-tert-butyl-N,N-dinaphthalen-2-yl-4-phenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-1,4,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),5,7,9,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaen-33-amine

26-tert-butyl-N,N-dinaphthalen-2-yl-4-phenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-1,4,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),5,7,9,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaen-33-amine (PubChem CID 177279192) has the molecular formula C76H61BN4S and a molecular weight of 1073.23 g/mol. Its IUPAC name is 26-tert-butyl-N,N-dinaphthalen-2-yl-4-phenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-1,4,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),5,7,9,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaen-33-amine.

Molecular Properties

• Compound Name: 26-tert-butyl-N,N-dinaphthalen-2-yl-4-phenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-1,4,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),5,7,9,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaen-33-amine
• PubChem CID: 177279192
• Molecular Formula: C76H61BN4S
• Molecular Weight: 1073.23 g/mol
• Exact Mass: 1072.47
• IUPAC Name: 26-tert-butyl-N,N-dinaphthalen-2-yl-4-phenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-1,4,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),5,7,9,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaen-33-amine
• SMILES: CC(C)(C)c1ccc2sc3c(c2c1)N(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1cc(N(c2ccc4ccccc4c2)c2ccc4ccccc4c2)cc2c1B3c1cccc3c4ccc5c6ccccc6n(-c6ccccc6)c5c4n-2c13
• InChI: InChI=1S/C76H61BN4S/c1-74(2,3)50-30-37-67-60(42-50)72-73(82-67)77-63-26-17-25-57-59-35-34-58-56-24-15-16-27-64(56)79(51-22-9-8-10-23-51)70(58)71(59)81(69(57)63)66-45-55(44-65(68(66)77)80(72)54-33-36-61-62(43-54)76(6,7)39-38-75(61,4)5)78(52-31-28-46-18-11-13-20-48(46)40-52)53-32-29-47-19-12-14-21-49(47)41-53/h8-37,40-45H,38-39H2,1-7H3
• InChIKey: QYOFDEIVQRYSFL-UHFFFAOYSA-N
• XLogP: 19.13
• TPSA: 16.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.23
LogP ≤ 5	19.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 26-tert-butyl-N,N-dinaphthalen-2-yl-4-phenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-1,4,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),5,7,9,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaen-33-amine?

The IUPAC name of 26-tert-butyl-N,N-dinaphthalen-2-yl-4-phenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-1,4,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),5,7,9,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaen-33-amine (CID 177279192) is 26-tert-butyl-N,N-dinaphthalen-2-yl-4-phenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-1,4,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),5,7,9,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaen-33-amine.

What is the SMILES notation for 26-tert-butyl-N,N-dinaphthalen-2-yl-4-phenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-1,4,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),5,7,9,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaen-33-amine?

The canonical SMILES for 26-tert-butyl-N,N-dinaphthalen-2-yl-4-phenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-1,4,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),5,7,9,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaen-33-amine is CC(C)(C)c1ccc2sc3c(c2c1)N(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1cc(N(c2ccc4ccccc4c2)c2ccc4ccccc4c2)cc2c1B3c1cccc3c4ccc5c6ccccc6n(-c6ccccc6)c5c4n-2c13.

What is the InChIKey of 26-tert-butyl-N,N-dinaphthalen-2-yl-4-phenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-1,4,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),5,7,9,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaen-33-amine?

The InChIKey is QYOFDEIVQRYSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H61BN4S/c1-74(2,3)50-30-37-67-60(42-50)72-73(82-67)77-63-26-17-25-57-59-35-34-58-56-24-15-16-27-64(56)79(51-22-9-8-10-23-51)70(58)71(59)81(69(57)63)66-45-55(44-65(68(66)77)80(72)54-33-36-61-62(43-54)76(6,7)39-38-75(61,4)5)78(52-31-28-46-18-11-13-20-48(46)40-52)53-32-29-47-19-12-14-21-49(47)41-53/h8-37,40-45H,38-39H2,1-7H3.

What are the key properties of 26-tert-butyl-N,N-dinaphthalen-2-yl-4-phenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-1,4,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),5,7,9,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaen-33-amine?

26-tert-butyl-N,N-dinaphthalen-2-yl-4-phenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-1,4,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),5,7,9,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaen-33-amine has a molecular weight of 1073.23 g/mol, XLogP of 19.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 26-tert-butyl-N,N-dinaphthalen-2-yl-4-phenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-1,4,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.03,11.05,10.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3(11),5,7,9,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaen-33-amine is sourced from PubChem (CID 177279192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).