9,9-dimethyl-N,N-bis(4-methylphenyl)-8-(4,9,27-tritert-butyl-16,19,19-trimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)fluoren-2-amine

C75H74BN3 — CID 171468814

About 9,9-dimethyl-N,N-bis(4-methylphenyl)-8-(4,9,27-tritert-butyl-16,19,19-trimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)fluoren-2-amine

9,9-dimethyl-N,N-bis(4-methylphenyl)-8-(4,9,27-tritert-butyl-16,19,19-trimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)fluoren-2-amine (PubChem CID 171468814) has the molecular formula C75H74BN3 and a molecular weight of 1028.25 g/mol. Its IUPAC name is 9,9-dimethyl-N,N-bis(4-methylphenyl)-8-(4,9,27-tritert-butyl-16,19,19-trimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)fluoren-2-amine.

Molecular Properties

• Compound Name: 9,9-dimethyl-N,N-bis(4-methylphenyl)-8-(4,9,27-tritert-butyl-16,19,19-trimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)fluoren-2-amine
• PubChem CID: 171468814
• Molecular Formula: C75H74BN3
• Molecular Weight: 1028.25 g/mol
• Exact Mass: 1027.60
• IUPAC Name: 9,9-dimethyl-N,N-bis(4-methylphenyl)-8-(4,9,27-tritert-butyl-16,19,19-trimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)fluoren-2-amine
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)C(C)(C)c2c-3cccc2-n2c3ccc(C(C)(C)C)cc3c3cc4c(cc32)C(C)(C)c2cc(C)cc3c2B4c2cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n-3c24)cc1
• InChI: InChI=1S/C75H74BN3/c1-43-20-26-49(27-21-43)77(50-28-22-44(2)23-29-50)51-30-31-52-53-18-17-19-65(68(53)75(15,16)58(52)40-51)78-63-32-24-46(71(4,5)6)36-54(63)56-41-61-59(42-66(56)78)74(13,14)60-34-45(3)35-67-69(60)76(61)62-39-48(73(10,11)12)38-57-55-37-47(72(7,8)9)25-33-64(55)79(67)70(57)62/h17-42H,1-16H3
• InChIKey: XAVZDUJKLKNYOX-UHFFFAOYSA-N
• XLogP: 17.94
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.25
LogP ≤ 5	17.94
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 9,9-dimethyl-N,N-bis(4-methylphenyl)-8-(4,9,27-tritert-butyl-16,19,19-trimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)fluoren-2-amine?

The IUPAC name of 9,9-dimethyl-N,N-bis(4-methylphenyl)-8-(4,9,27-tritert-butyl-16,19,19-trimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)fluoren-2-amine (CID 171468814) is 9,9-dimethyl-N,N-bis(4-methylphenyl)-8-(4,9,27-tritert-butyl-16,19,19-trimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)fluoren-2-amine.

What is the SMILES notation for 9,9-dimethyl-N,N-bis(4-methylphenyl)-8-(4,9,27-tritert-butyl-16,19,19-trimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)fluoren-2-amine?

The canonical SMILES for 9,9-dimethyl-N,N-bis(4-methylphenyl)-8-(4,9,27-tritert-butyl-16,19,19-trimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)fluoren-2-amine is Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)C(C)(C)c2c-3cccc2-n2c3ccc(C(C)(C)C)cc3c3cc4c(cc32)C(C)(C)c2cc(C)cc3c2B4c2cc(C(C)(C)C)cc4c5cc(C(C)(C)C)ccc5n-3c24)cc1.

What is the InChIKey of 9,9-dimethyl-N,N-bis(4-methylphenyl)-8-(4,9,27-tritert-butyl-16,19,19-trimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)fluoren-2-amine?

The InChIKey is XAVZDUJKLKNYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H74BN3/c1-43-20-26-49(27-21-43)77(50-28-22-44(2)23-29-50)51-30-31-52-53-18-17-19-65(68(53)75(15,16)58(52)40-51)78-63-32-24-46(71(4,5)6)36-54(63)56-41-61-59(42-66(56)78)74(13,14)60-34-45(3)35-67-69(60)76(61)62-39-48(73(10,11)12)38-57-55-37-47(72(7,8)9)25-33-64(55)79(67)70(57)62/h17-42H,1-16H3.

What are the key properties of 9,9-dimethyl-N,N-bis(4-methylphenyl)-8-(4,9,27-tritert-butyl-16,19,19-trimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)fluoren-2-amine?

9,9-dimethyl-N,N-bis(4-methylphenyl)-8-(4,9,27-tritert-butyl-16,19,19-trimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)fluoren-2-amine has a molecular weight of 1028.25 g/mol, XLogP of 17.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-N,N-bis(4-methylphenyl)-8-(4,9,27-tritert-butyl-16,19,19-trimethyl-13,23-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.024,29.013,34]tetratriaconta-2,4,6(34),7(12),8,10,14,16,18(33),20,22(30),24(29),25,27,31-pentadecaen-23-yl)fluoren-2-amine is sourced from PubChem (CID 171468814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).