6,27-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine

C73H78BN3 — CID 164770395

About 6,27-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine

6,27-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine (PubChem CID 164770395) has the molecular formula C73H78BN3 and a molecular weight of 1008.26 g/mol. Its IUPAC name is 6,27-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine.

Molecular Properties

• Compound Name: 6,27-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine
• PubChem CID: 164770395
• Molecular Formula: C73H78BN3
• Molecular Weight: 1008.26 g/mol
• Exact Mass: 1007.63
• IUPAC Name: 6,27-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)-n2c5c(c6cc(C(C)(C)C)cc(c62)B4c2ccc(C(C)(C)C)cc2N3c2ccc(C(C)(C)C)cc2-c2ccccc2)-c2ccccc2C5(C)C)cc1
• InChI: InChI=1S/C73H78BN3/c1-68(2,3)46-27-33-51(34-28-46)75(52-35-29-47(30-36-52)69(4,5)6)53-43-62-65-63(44-53)77-66-56(64-54-25-21-22-26-57(54)73(16,17)67(64)77)40-50(72(13,14)15)41-59(66)74(65)58-37-31-49(71(10,11)12)42-61(58)76(62)60-38-32-48(70(7,8)9)39-55(60)45-23-19-18-20-24-45/h18-44H,1-17H3
• InChIKey: PPOXPIFGWIPSEV-UHFFFAOYSA-N
• XLogP: 18.17
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.26
LogP ≤ 5	18.17
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 6,27-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine?

The IUPAC name of 6,27-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine (CID 164770395) is 6,27-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine.

What is the SMILES notation for 6,27-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine?

The canonical SMILES for 6,27-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)-n2c5c(c6cc(C(C)(C)C)cc(c62)B4c2ccc(C(C)(C)C)cc2N3c2ccc(C(C)(C)C)cc2-c2ccccc2)-c2ccccc2C5(C)C)cc1.

What is the InChIKey of 6,27-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine?

The InChIKey is PPOXPIFGWIPSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H78BN3/c1-68(2,3)46-27-33-51(34-28-46)75(52-35-29-47(30-36-52)69(4,5)6)53-43-62-65-63(44-53)77-66-56(64-54-25-21-22-26-57(54)73(16,17)67(64)77)40-50(72(13,14)15)41-59(66)74(65)58-37-31-49(71(10,11)12)42-61(58)76(62)60-38-32-48(70(7,8)9)39-55(60)45-23-19-18-20-24-45/h18-44H,1-17H3.

What are the key properties of 6,27-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine?

6,27-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine has a molecular weight of 1008.26 g/mol, XLogP of 18.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,27-ditert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-17,17-dimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-12-amine is sourced from PubChem (CID 164770395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).