10-[9-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-dicyclohexylcyclohexyl)-3,4,6,16,18,19-hexadeuterio-17-(2,7-diphenylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazol-3-yl]phenoxazine

C114H126BN5O — CID 177109057

About 10-[9-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-dicyclohexylcyclohexyl)-3,4,6,16,18,19-hexadeuterio-17-(2,7-diphenylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazol-3-yl]phenoxazine

10-[9-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-dicyclohexylcyclohexyl)-3,4,6,16,18,19-hexadeuterio-17-(2,7-diphenylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazol-3-yl]phenoxazine (PubChem CID 177109057) has the molecular formula C114H126BN5O and a molecular weight of 1599.14 g/mol. Its IUPAC name is 10-[9-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-dicyclohexylcyclohexyl)-3,4,6,16,18,19-hexadeuterio-17-(2,7-diphenylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazol-3-yl]phenoxazine.

Molecular Properties

• Compound Name: 10-[9-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-dicyclohexylcyclohexyl)-3,4,6,16,18,19-hexadeuterio-17-(2,7-diphenylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazol-3-yl]phenoxazine
• PubChem CID: 177109057
• Molecular Formula: C114H126BN5O
• Molecular Weight: 1599.14 g/mol
• Exact Mass: 1598.04
• IUPAC Name: 10-[9-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-dicyclohexylcyclohexyl)-3,4,6,16,18,19-hexadeuterio-17-(2,7-diphenylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazol-3-yl]phenoxazine
• SMILES: [2H]c1c([2H])c(-n2c3ccccc3c3cc(N4c5ccccc5Oc5ccccc54)ccc32)c([2H])c2c1B1c3c(cc(C(C)(C)C)cc3N(C3C(C4CCCCC4)CC(C(C)(C)C)CC3C3CCCCC3)c3c([2H])c(-n4c5cc(-c6ccccc6)ccc5c5ccc(-c6ccccc6)cc54)c([2H])c([2H])c31)N2C1C(C2CCCCC2)CC(C(C)(C)C)CC1C1CCCCC1
• InChI: InChI=1S/C114H126BN5O/c1-112(2,3)81-64-90(75-38-20-12-21-39-75)110(91(65-81)76-40-22-13-23-41-76)119-103-71-85(116-97-47-29-28-46-87(97)94-70-84(56-61-98(94)116)117-99-48-30-32-50-107(99)121-108-51-33-31-49-100(108)117)54-59-95(103)115-96-60-55-86(118-101-62-79(73-34-16-10-17-35-73)52-57-88(101)89-58-53-80(63-102(89)118)74-36-18-11-19-37-74)72-104(96)120(106-69-83(114(7,8)9)68-105(119)109(106)115)111-92(77-42-24-14-25-43-77)66-82(113(4,5)6)67-93(111)78-44-26-15-27-45-78/h10-11,16-19,28-37,46-63,68-72,75-78,81-82,90-93,110-111H,12-15,20-27,38-45,64-67H2,1-9H3/i54D,55D,59D,60D,71D,72D
• InChIKey: JTBSQXGLIQLTKE-UGEDBSKESA-N
• XLogP: 29.94
• TPSA: 28.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1599.14
LogP ≤ 5	29.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[9-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-dicyclohexylcyclohexyl)-3,4,6,16,18,19-hexadeuterio-17-(2,7-diphenylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazol-3-yl]phenoxazine?

The IUPAC name of 10-[9-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-dicyclohexylcyclohexyl)-3,4,6,16,18,19-hexadeuterio-17-(2,7-diphenylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazol-3-yl]phenoxazine (CID 177109057) is 10-[9-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-dicyclohexylcyclohexyl)-3,4,6,16,18,19-hexadeuterio-17-(2,7-diphenylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazol-3-yl]phenoxazine.

What is the SMILES notation for 10-[9-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-dicyclohexylcyclohexyl)-3,4,6,16,18,19-hexadeuterio-17-(2,7-diphenylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazol-3-yl]phenoxazine?

The canonical SMILES for 10-[9-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-dicyclohexylcyclohexyl)-3,4,6,16,18,19-hexadeuterio-17-(2,7-diphenylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazol-3-yl]phenoxazine is [2H]c1c([2H])c(-n2c3ccccc3c3cc(N4c5ccccc5Oc5ccccc54)ccc32)c([2H])c2c1B1c3c(cc(C(C)(C)C)cc3N(C3C(C4CCCCC4)CC(C(C)(C)C)CC3C3CCCCC3)c3c([2H])c(-n4c5cc(-c6ccccc6)ccc5c5ccc(-c6ccccc6)cc54)c([2H])c([2H])c31)N2C1C(C2CCCCC2)CC(C(C)(C)C)CC1C1CCCCC1.

What is the InChIKey of 10-[9-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-dicyclohexylcyclohexyl)-3,4,6,16,18,19-hexadeuterio-17-(2,7-diphenylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazol-3-yl]phenoxazine?

The InChIKey is JTBSQXGLIQLTKE-UGEDBSKESA-N. The full InChI is InChI=1S/C114H126BN5O/c1-112(2,3)81-64-90(75-38-20-12-21-39-75)110(91(65-81)76-40-22-13-23-41-76)119-103-71-85(116-97-47-29-28-46-87(97)94-70-84(56-61-98(94)116)117-99-48-30-32-50-107(99)121-108-51-33-31-49-100(108)117)54-59-95(103)115-96-60-55-86(118-101-62-79(73-34-16-10-17-35-73)52-57-88(101)89-58-53-80(63-102(89)118)74-36-18-11-19-37-74)72-104(96)120(106-69-83(114(7,8)9)68-105(119)109(106)115)111-92(77-42-24-14-25-43-77)66-82(113(4,5)6)67-93(111)78-44-26-15-27-45-78/h10-11,16-19,28-37,46-63,68-72,75-78,81-82,90-93,110-111H,12-15,20-27,38-45,64-67H2,1-9H3/i54D,55D,59D,60D,71D,72D.

What are the key properties of 10-[9-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-dicyclohexylcyclohexyl)-3,4,6,16,18,19-hexadeuterio-17-(2,7-diphenylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazol-3-yl]phenoxazine?

10-[9-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-dicyclohexylcyclohexyl)-3,4,6,16,18,19-hexadeuterio-17-(2,7-diphenylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazol-3-yl]phenoxazine has a molecular weight of 1599.14 g/mol, XLogP of 29.94, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[9-[11-tert-butyl-8,14-bis(4-tert-butyl-2,6-dicyclohexylcyclohexyl)-3,4,6,16,18,19-hexadeuterio-17-(2,7-diphenylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]carbazol-3-yl]phenoxazine is sourced from PubChem (CID 177109057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).