15-tert-butyl-18-(7-tert-butyl-9,9-dimethylfluoren-3-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine

C83H98BN3 — CID 167394512

About 15-tert-butyl-18-(7-tert-butyl-9,9-dimethylfluoren-3-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine

15-tert-butyl-18-(7-tert-butyl-9,9-dimethylfluoren-3-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine (PubChem CID 167394512) has the molecular formula C83H98BN3 and a molecular weight of 1148.53 g/mol. Its IUPAC name is 15-tert-butyl-18-(7-tert-butyl-9,9-dimethylfluoren-3-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine.

Molecular Properties

• Compound Name: 15-tert-butyl-18-(7-tert-butyl-9,9-dimethylfluoren-3-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine
• PubChem CID: 167394512
• Molecular Formula: C83H98BN3
• Molecular Weight: 1148.53 g/mol
• Exact Mass: 1147.79
• IUPAC Name: 15-tert-butyl-18-(7-tert-butyl-9,9-dimethylfluoren-3-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc4c(c2)-c2ccc(C(C)(C)C)cc2C4(C)C)c2cc(C(C)(C)C)cc4c2B3c2cc3c(cc2N4c2ccc4c(c2)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C83H98BN3/c1-75(2,3)51-23-28-55(29-24-51)85(56-30-25-52(26-31-56)76(4,5)6)59-34-38-68-70(48-59)86(57-32-36-62-61(46-57)60-35-27-53(77(7,8)9)43-64(60)83(62,21)22)72-44-54(78(10,11)12)45-73-74(72)84(68)69-49-66-67(82(19,20)42-41-81(66,17)18)50-71(69)87(73)58-33-37-63-65(47-58)80(15,16)40-39-79(63,13)14/h23-38,43-50H,39-42H2,1-22H3
• InChIKey: MXYCBMOIDAHDJD-UHFFFAOYSA-N
• XLogP: 21.43
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1148.53
LogP ≤ 5	21.43
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 15-tert-butyl-18-(7-tert-butyl-9,9-dimethylfluoren-3-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine?

The IUPAC name of 15-tert-butyl-18-(7-tert-butyl-9,9-dimethylfluoren-3-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine (CID 167394512) is 15-tert-butyl-18-(7-tert-butyl-9,9-dimethylfluoren-3-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine.

What is the SMILES notation for 15-tert-butyl-18-(7-tert-butyl-9,9-dimethylfluoren-3-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine?

The canonical SMILES for 15-tert-butyl-18-(7-tert-butyl-9,9-dimethylfluoren-3-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc4c(c2)-c2ccc(C(C)(C)C)cc2C4(C)C)c2cc(C(C)(C)C)cc4c2B3c2cc3c(cc2N4c2ccc4c(c2)C(C)(C)CCC4(C)C)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of 15-tert-butyl-18-(7-tert-butyl-9,9-dimethylfluoren-3-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine?

The InChIKey is MXYCBMOIDAHDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H98BN3/c1-75(2,3)51-23-28-55(29-24-51)85(56-30-25-52(26-31-56)76(4,5)6)59-34-38-68-70(48-59)86(57-32-36-62-61(46-57)60-35-27-53(77(7,8)9)43-64(60)83(62,21)22)72-44-54(78(10,11)12)45-73-74(72)84(68)69-49-66-67(82(19,20)42-41-81(66,17)18)50-71(69)87(73)58-33-37-63-65(47-58)80(15,16)40-39-79(63,13)14/h23-38,43-50H,39-42H2,1-22H3.

What are the key properties of 15-tert-butyl-18-(7-tert-butyl-9,9-dimethylfluoren-3-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine?

15-tert-butyl-18-(7-tert-butyl-9,9-dimethylfluoren-3-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine has a molecular weight of 1148.53 g/mol, XLogP of 21.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-18-(7-tert-butyl-9,9-dimethylfluoren-3-yl)-N,N-bis(4-tert-butylphenyl)-5,5,8,8-tetramethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine is sourced from PubChem (CID 167394512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).