4,9-bis(1-adamantyl)-36-(4-phenylphenyl)-32-oxa-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.015,20.023,35.025,33.026,31.013,38]octatriaconta-2,4,6(38),7(12),8,10,14(37),15,17,19,21,23(35),24,26,28,30,33-heptadecaene

C66H55BN2O — CID 174131004

About 4,9-bis(1-adamantyl)-36-(4-phenylphenyl)-32-oxa-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.015,20.023,35.025,33.026,31.013,38]octatriaconta-2,4,6(38),7(12),8,10,14(37),15,17,19,21,23(35),24,26,28,30,33-heptadecaene

4,9-bis(1-adamantyl)-36-(4-phenylphenyl)-32-oxa-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.015,20.023,35.025,33.026,31.013,38]octatriaconta-2,4,6(38),7(12),8,10,14(37),15,17,19,21,23(35),24,26,28,30,33-heptadecaene (PubChem CID 174131004) has the molecular formula C66H55BN2O and a molecular weight of 902.99 g/mol. Its IUPAC name is 4,9-bis(1-adamantyl)-36-(4-phenylphenyl)-32-oxa-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.015,20.023,35.025,33.026,31.013,38]octatriaconta-2,4,6(38),7(12),8,10,14(37),15,17,19,21,23(35),24,26,28,30,33-heptadecaene.

Molecular Properties

• Compound Name: 4,9-bis(1-adamantyl)-36-(4-phenylphenyl)-32-oxa-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.015,20.023,35.025,33.026,31.013,38]octatriaconta-2,4,6(38),7(12),8,10,14(37),15,17,19,21,23(35),24,26,28,30,33-heptadecaene
• PubChem CID: 174131004
• Molecular Formula: C66H55BN2O
• Molecular Weight: 902.99 g/mol
• Exact Mass: 902.44
• IUPAC Name: 4,9-bis(1-adamantyl)-36-(4-phenylphenyl)-32-oxa-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.015,20.023,35.025,33.026,31.013,38]octatriaconta-2,4,6(38),7(12),8,10,14(37),15,17,19,21,23(35),24,26,28,30,33-heptadecaene
• SMILES: c1ccc(-c2ccc(N3B4c5c(cc6ccccc6c5-n5c6ccc(C78CC9CC(CC(C9)C7)C8)cc6c6cc(C78CC9CC(CC(C9)C7)C8)cc4c65)-c4cc5c(cc43)oc3ccccc35)cc2)cc1
• InChI: InChI=1S/C66H55BN2O/c1-2-8-44(9-3-1)45-14-17-49(18-15-45)69-59-31-61-54(51-12-6-7-13-60(51)70-61)30-53(59)55-26-46-10-4-5-11-50(46)64-62(55)67(69)57-29-48(66-35-41-23-42(36-66)25-43(24-41)37-66)28-56-52-27-47(16-19-58(52)68(64)63(56)57)65-32-38-20-39(33-65)22-40(21-38)34-65/h1-19,26-31,38-43H,20-25,32-37H2
• InChIKey: NRTHSFJYBYETLS-UHFFFAOYSA-N
• XLogP: 15.68
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.99
LogP ≤ 5	15.68
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 4,9-bis(1-adamantyl)-36-(4-phenylphenyl)-32-oxa-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.015,20.023,35.025,33.026,31.013,38]octatriaconta-2,4,6(38),7(12),8,10,14(37),15,17,19,21,23(35),24,26,28,30,33-heptadecaene?

The IUPAC name of 4,9-bis(1-adamantyl)-36-(4-phenylphenyl)-32-oxa-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.015,20.023,35.025,33.026,31.013,38]octatriaconta-2,4,6(38),7(12),8,10,14(37),15,17,19,21,23(35),24,26,28,30,33-heptadecaene (CID 174131004) is 4,9-bis(1-adamantyl)-36-(4-phenylphenyl)-32-oxa-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.015,20.023,35.025,33.026,31.013,38]octatriaconta-2,4,6(38),7(12),8,10,14(37),15,17,19,21,23(35),24,26,28,30,33-heptadecaene.

What is the SMILES notation for 4,9-bis(1-adamantyl)-36-(4-phenylphenyl)-32-oxa-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.015,20.023,35.025,33.026,31.013,38]octatriaconta-2,4,6(38),7(12),8,10,14(37),15,17,19,21,23(35),24,26,28,30,33-heptadecaene?

The canonical SMILES for 4,9-bis(1-adamantyl)-36-(4-phenylphenyl)-32-oxa-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.015,20.023,35.025,33.026,31.013,38]octatriaconta-2,4,6(38),7(12),8,10,14(37),15,17,19,21,23(35),24,26,28,30,33-heptadecaene is c1ccc(-c2ccc(N3B4c5c(cc6ccccc6c5-n5c6ccc(C78CC9CC(CC(C9)C7)C8)cc6c6cc(C78CC9CC(CC(C9)C7)C8)cc4c65)-c4cc5c(cc43)oc3ccccc35)cc2)cc1.

What is the InChIKey of 4,9-bis(1-adamantyl)-36-(4-phenylphenyl)-32-oxa-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.015,20.023,35.025,33.026,31.013,38]octatriaconta-2,4,6(38),7(12),8,10,14(37),15,17,19,21,23(35),24,26,28,30,33-heptadecaene?

The InChIKey is NRTHSFJYBYETLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H55BN2O/c1-2-8-44(9-3-1)45-14-17-49(18-15-45)69-59-31-61-54(51-12-6-7-13-60(51)70-61)30-53(59)55-26-46-10-4-5-11-50(46)64-62(55)67(69)57-29-48(66-35-41-23-42(36-66)25-43(24-41)37-66)28-56-52-27-47(16-19-58(52)68(64)63(56)57)65-32-38-20-39(33-65)22-40(21-38)34-65/h1-19,26-31,38-43H,20-25,32-37H2.

What are the key properties of 4,9-bis(1-adamantyl)-36-(4-phenylphenyl)-32-oxa-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.015,20.023,35.025,33.026,31.013,38]octatriaconta-2,4,6(38),7(12),8,10,14(37),15,17,19,21,23(35),24,26,28,30,33-heptadecaene?

4,9-bis(1-adamantyl)-36-(4-phenylphenyl)-32-oxa-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.015,20.023,35.025,33.026,31.013,38]octatriaconta-2,4,6(38),7(12),8,10,14(37),15,17,19,21,23(35),24,26,28,30,33-heptadecaene has a molecular weight of 902.99 g/mol, XLogP of 15.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9-bis(1-adamantyl)-36-(4-phenylphenyl)-32-oxa-13,36-diaza-1-boradecacyclo[20.14.1.12,6.07,12.014,37.015,20.023,35.025,33.026,31.013,38]octatriaconta-2,4,6(38),7(12),8,10,14(37),15,17,19,21,23(35),24,26,28,30,33-heptadecaene is sourced from PubChem (CID 174131004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).