11-tert-butyl-5-[2-(3,6-ditert-butylcarbazol-9-yl)ethyl]-14-[5-(2,6-diphenylphenyl)pentyl]-8-[3-(2,6-diphenylphenyl)propyl]-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C119H105BN4 — CID 176873736

About 11-tert-butyl-5-[2-(3,6-ditert-butylcarbazol-9-yl)ethyl]-14-[5-(2,6-diphenylphenyl)pentyl]-8-[3-(2,6-diphenylphenyl)propyl]-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

11-tert-butyl-5-[2-(3,6-ditert-butylcarbazol-9-yl)ethyl]-14-[5-(2,6-diphenylphenyl)pentyl]-8-[3-(2,6-diphenylphenyl)propyl]-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 176873736) has the molecular formula C119H105BN4 and a molecular weight of 1601.99 g/mol. Its IUPAC name is 11-tert-butyl-5-[2-(3,6-ditert-butylcarbazol-9-yl)ethyl]-14-[5-(2,6-diphenylphenyl)pentyl]-8-[3-(2,6-diphenylphenyl)propyl]-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-5-[2-(3,6-ditert-butylcarbazol-9-yl)ethyl]-14-[5-(2,6-diphenylphenyl)pentyl]-8-[3-(2,6-diphenylphenyl)propyl]-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 176873736
• Molecular Formula: C119H105BN4
• Molecular Weight: 1601.99 g/mol
• Exact Mass: 1600.84
• IUPAC Name: 11-tert-butyl-5-[2-(3,6-ditert-butylcarbazol-9-yl)ethyl]-14-[5-(2,6-diphenylphenyl)pentyl]-8-[3-(2,6-diphenylphenyl)propyl]-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(CCCc1c(-c4ccccc4)cccc1-c1ccccc1)c1cc(CCn4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc1B3c1ccc(-n3c4ccccc4c4cc5c(cc43)C3(c4ccccc4-c4ccccc43)c3ccccc3-5)cc1N2CCCCCc1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C119H105BN4/c1-116(2,3)83-59-64-107-98(71-83)99-72-84(117(4,5)6)60-65-108(99)123(107)69-66-78-58-62-105-111(70-78)122(68-35-53-92-89(81-40-19-12-20-41-81)51-34-52-90(92)82-42-21-13-22-43-82)114-74-85(118(7,8)9)73-113-115(114)120(105)106-63-61-86(75-112(106)121(113)67-32-14-23-44-91-87(79-36-15-10-16-37-79)49-33-50-88(91)80-38-17-11-18-39-80)124-109-57-31-27-48-96(109)100-76-97-95-47-26-30-56-103(95)119(104(97)77-110(100)124)101-54-28-24-45-93(101)94-46-25-29-55-102(94)119/h10-13,15-22,24-31,33-34,36-43,45-52,54-65,70-77H,14,23,32,35,44,53,66-69H2,1-9H3
• InChIKey: URWGZTBXRCLKJR-UHFFFAOYSA-N
• XLogP: 28.50
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1601.99
LogP ≤ 5	28.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-5-[2-(3,6-ditert-butylcarbazol-9-yl)ethyl]-14-[5-(2,6-diphenylphenyl)pentyl]-8-[3-(2,6-diphenylphenyl)propyl]-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 11-tert-butyl-5-[2-(3,6-ditert-butylcarbazol-9-yl)ethyl]-14-[5-(2,6-diphenylphenyl)pentyl]-8-[3-(2,6-diphenylphenyl)propyl]-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 176873736) is 11-tert-butyl-5-[2-(3,6-ditert-butylcarbazol-9-yl)ethyl]-14-[5-(2,6-diphenylphenyl)pentyl]-8-[3-(2,6-diphenylphenyl)propyl]-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 11-tert-butyl-5-[2-(3,6-ditert-butylcarbazol-9-yl)ethyl]-14-[5-(2,6-diphenylphenyl)pentyl]-8-[3-(2,6-diphenylphenyl)propyl]-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 11-tert-butyl-5-[2-(3,6-ditert-butylcarbazol-9-yl)ethyl]-14-[5-(2,6-diphenylphenyl)pentyl]-8-[3-(2,6-diphenylphenyl)propyl]-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1cc2c3c(c1)N(CCCc1c(-c4ccccc4)cccc1-c1ccccc1)c1cc(CCn4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc1B3c1ccc(-n3c4ccccc4c4cc5c(cc43)C3(c4ccccc4-c4ccccc43)c3ccccc3-5)cc1N2CCCCCc1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 11-tert-butyl-5-[2-(3,6-ditert-butylcarbazol-9-yl)ethyl]-14-[5-(2,6-diphenylphenyl)pentyl]-8-[3-(2,6-diphenylphenyl)propyl]-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is URWGZTBXRCLKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C119H105BN4/c1-116(2,3)83-59-64-107-98(71-83)99-72-84(117(4,5)6)60-65-108(99)123(107)69-66-78-58-62-105-111(70-78)122(68-35-53-92-89(81-40-19-12-20-41-81)51-34-52-90(92)82-42-21-13-22-43-82)114-74-85(118(7,8)9)73-113-115(114)120(105)106-63-61-86(75-112(106)121(113)67-32-14-23-44-91-87(79-36-15-10-16-37-79)49-33-50-88(91)80-38-17-11-18-39-80)124-109-57-31-27-48-96(109)100-76-97-95-47-26-30-56-103(95)119(104(97)77-110(100)124)101-54-28-24-45-93(101)94-46-25-29-55-102(94)119/h10-13,15-22,24-31,33-34,36-43,45-52,54-65,70-77H,14,23,32,35,44,53,66-69H2,1-9H3.

What are the key properties of 11-tert-butyl-5-[2-(3,6-ditert-butylcarbazol-9-yl)ethyl]-14-[5-(2,6-diphenylphenyl)pentyl]-8-[3-(2,6-diphenylphenyl)propyl]-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

11-tert-butyl-5-[2-(3,6-ditert-butylcarbazol-9-yl)ethyl]-14-[5-(2,6-diphenylphenyl)pentyl]-8-[3-(2,6-diphenylphenyl)propyl]-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1601.99 g/mol, XLogP of 28.50, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-5-[2-(3,6-ditert-butylcarbazol-9-yl)ethyl]-14-[5-(2,6-diphenylphenyl)pentyl]-8-[3-(2,6-diphenylphenyl)propyl]-17-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 176873736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).