9-[10-carbazol-9-yl-15-(4-methylphenyl)-15-(4-octoxyphenyl)-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]carbazole

C60H50N2O — CID 58097866

IUPAC9-[10-carbazol-9-yl-15-(4-methylphenyl)-15-(4-octoxyphenyl)-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]carbazole
SMILESCCCCCCCCOc1ccc(C2(c3ccc(C)cc3)c3cc(-n4c5ccccc5c5ccccc54)cc4ccc5cc(-n6c7ccccc7c7ccccc76)cc2c5c34)cc1
InChIInChI=1S/C60H50N2O/c1-3-4-5-6-7-16-35-63-47-33-31-44(32-34-47)60(43-29-25-40(2)26-30-43)52-38-45(61-54-21-12-8-17-48(54)49-18-9-13-22-55(49)61)36-41-27-28-42-37-46(39-53(60)59(42)58(41)52)62-56-23-14-10-19-50(56)51-20-11-15-24-57(51)62/h8-15,17-34,36-39H,3-7,16,35H2,1-2H3
InChIKeyCCMBKUJJFDYSSB-UHFFFAOYSA-N
MW815.07 g/mol
LogP15.93
Rot. Bonds12

About 9-[10-carbazol-9-yl-15-(4-methylphenyl)-15-(4-octoxyphenyl)-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]carbazole

9-[10-carbazol-9-yl-15-(4-methylphenyl)-15-(4-octoxyphenyl)-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]carbazole (PubChem CID 58097866) has the molecular formula C60H50N2O and a molecular weight of 815.07 g/mol. Its IUPAC name is 9-[10-carbazol-9-yl-15-(4-methylphenyl)-15-(4-octoxyphenyl)-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]carbazole.

Molecular Properties

Compound Name9-[10-carbazol-9-yl-15-(4-methylphenyl)-15-(4-octoxyphenyl)-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]carbazole
PubChem CID58097866
Molecular FormulaC60H50N2O
Molecular Weight815.07 g/mol
Exact Mass814.39
IUPAC Name9-[10-carbazol-9-yl-15-(4-methylphenyl)-15-(4-octoxyphenyl)-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]carbazole
SMILESCCCCCCCCOc1ccc(C2(c3ccc(C)cc3)c3cc(-n4c5ccccc5c5ccccc54)cc4ccc5cc(-n6c7ccccc7c7ccccc76)cc2c5c34)cc1
InChIInChI=1S/C60H50N2O/c1-3-4-5-6-7-16-35-63-47-33-31-44(32-34-47)60(43-29-25-40(2)26-30-43)52-38-45(61-54-21-12-8-17-48(54)49-18-9-13-22-55(49)61)36-41-27-28-42-37-46(39-53(60)59(42)58(41)52)62-56-23-14-10-19-50(56)51-20-11-15-24-57(51)62/h8-15,17-34,36-39H,3-7,16,35H2,1-2H3
InChIKeyCCMBKUJJFDYSSB-UHFFFAOYSA-N
XLogP15.93
TPSA19.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.07
LogP ≤ 515.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[10-carbazol-9-yl-15-(4-methylphenyl)-15-(4-octoxyphenyl)-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]carbazole?
The IUPAC name of 9-[10-carbazol-9-yl-15-(4-methylphenyl)-15-(4-octoxyphenyl)-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]carbazole (CID 58097866) is 9-[10-carbazol-9-yl-15-(4-methylphenyl)-15-(4-octoxyphenyl)-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]carbazole.
What is the SMILES notation for 9-[10-carbazol-9-yl-15-(4-methylphenyl)-15-(4-octoxyphenyl)-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]carbazole?
The canonical SMILES for 9-[10-carbazol-9-yl-15-(4-methylphenyl)-15-(4-octoxyphenyl)-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]carbazole is CCCCCCCCOc1ccc(C2(c3ccc(C)cc3)c3cc(-n4c5ccccc5c5ccccc54)cc4ccc5cc(-n6c7ccccc7c7ccccc76)cc2c5c34)cc1.
What is the InChIKey of 9-[10-carbazol-9-yl-15-(4-methylphenyl)-15-(4-octoxyphenyl)-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]carbazole?
The InChIKey is CCMBKUJJFDYSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H50N2O/c1-3-4-5-6-7-16-35-63-47-33-31-44(32-34-47)60(43-29-25-40(2)26-30-43)52-38-45(61-54-21-12-8-17-48(54)49-18-9-13-22-55(49)61)36-41-27-28-42-37-46(39-53(60)59(42)58(41)52)62-56-23-14-10-19-50(56)51-20-11-15-24-57(51)62/h8-15,17-34,36-39H,3-7,16,35H2,1-2H3.
What are the key properties of 9-[10-carbazol-9-yl-15-(4-methylphenyl)-15-(4-octoxyphenyl)-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]carbazole?
9-[10-carbazol-9-yl-15-(4-methylphenyl)-15-(4-octoxyphenyl)-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]carbazole has a molecular weight of 815.07 g/mol, XLogP of 15.93, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[10-carbazol-9-yl-15-(4-methylphenyl)-15-(4-octoxyphenyl)-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]carbazole is sourced from PubChem (CID 58097866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).