9,14-dicyclopentyl-23,24-bis(4-methylphenyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]

C67H51BN2 — CID 177289458

About 9,14-dicyclopentyl-23,24-bis(4-methylphenyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]

9,14-dicyclopentyl-23,24-bis(4-methylphenyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene] (PubChem CID 177289458) has the molecular formula C67H51BN2 and a molecular weight of 894.97 g/mol. Its IUPAC name is 9,14-dicyclopentyl-23,24-bis(4-methylphenyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene].

Molecular Properties

• Compound Name: 9,14-dicyclopentyl-23,24-bis(4-methylphenyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]
• PubChem CID: 177289458
• Molecular Formula: C67H51BN2
• Molecular Weight: 894.97 g/mol
• Exact Mass: 894.41
• IUPAC Name: 9,14-dicyclopentyl-23,24-bis(4-methylphenyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]
• SMILES: Cc1ccc(-c2c(-c3ccc(C)cc3)n3c4c(c5ccccc5cc24)B2c4c-3ccc3c4-n4c5c2cc(C2CCCC2)cc5c2cc(C5CCCC5)cc(c24)C32c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C67H51BN2/c1-38-23-27-42(28-24-38)59-52-33-44-17-7-8-18-47(44)60-65(52)69(62(59)43-29-25-39(2)26-30-43)58-32-31-55-66-61(58)68(60)57-37-46(41-15-5-6-16-41)35-51-50-34-45(40-13-3-4-14-40)36-56(63(50)70(66)64(51)57)67(55)53-21-11-9-19-48(53)49-20-10-12-22-54(49)67/h7-12,17-37,40-41H,3-6,13-16H2,1-2H3
• InChIKey: JPNOXTDUPXQYOX-UHFFFAOYSA-N
• XLogP: 14.97
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.97
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,14-dicyclopentyl-23,24-bis(4-methylphenyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]?

The IUPAC name of 9,14-dicyclopentyl-23,24-bis(4-methylphenyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene] (CID 177289458) is 9,14-dicyclopentyl-23,24-bis(4-methylphenyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene].

What is the SMILES notation for 9,14-dicyclopentyl-23,24-bis(4-methylphenyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]?

The canonical SMILES for 9,14-dicyclopentyl-23,24-bis(4-methylphenyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene] is Cc1ccc(-c2c(-c3ccc(C)cc3)n3c4c(c5ccccc5cc24)B2c4c-3ccc3c4-n4c5c2cc(C2CCCC2)cc5c2cc(C5CCCC5)cc(c24)C32c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 9,14-dicyclopentyl-23,24-bis(4-methylphenyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]?

The InChIKey is JPNOXTDUPXQYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H51BN2/c1-38-23-27-42(28-24-38)59-52-33-44-17-7-8-18-47(44)60-65(52)69(62(59)43-29-25-39(2)26-30-43)58-32-31-55-66-61(58)68(60)57-37-46(41-15-5-6-16-41)35-51-50-34-45(40-13-3-4-14-40)36-56(63(50)70(66)64(51)57)67(55)53-21-11-9-19-48(53)49-20-10-12-22-54(49)67/h7-12,17-37,40-41H,3-6,13-16H2,1-2H3.

What are the key properties of 9,14-dicyclopentyl-23,24-bis(4-methylphenyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]?

9,14-dicyclopentyl-23,24-bis(4-methylphenyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene] has a molecular weight of 894.97 g/mol, XLogP of 14.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,14-dicyclopentyl-23,24-bis(4-methylphenyl)spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.027,32.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene] is sourced from PubChem (CID 177289458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).