9-[4-(8-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)phenyl]-3-triphenylen-2-ylcarbazole

C51H35N — CID 131969711

IUPAC9-[4-(8-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)phenyl]-3-triphenylen-2-ylcarbazole
SMILESc1ccc2c(c1)CCC(c1ccc(-n3c4ccccc4c4cc(-c5ccc6c7ccccc7c7ccccc7c6c5)ccc43)cc1)c1ccccc1-2
InChIInChI=1S/C51H35N/c1-2-12-38-33(11-1)23-28-39(41-14-4-3-13-40(38)41)34-21-26-37(27-22-34)52-50-20-10-9-19-47(50)49-32-36(25-30-51(49)52)35-24-29-46-44-17-6-5-15-42(44)43-16-7-8-18-45(43)48(46)31-35/h1-22,24-27,29-32,39H,23,28H2
InChIKeyIRAWAJUFKCRNCD-UHFFFAOYSA-N
MW661.85 g/mol
LogP13.66
Rot. Bonds3

About 9-[4-(8-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)phenyl]-3-triphenylen-2-ylcarbazole

9-[4-(8-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)phenyl]-3-triphenylen-2-ylcarbazole (PubChem CID 131969711) has the molecular formula C51H35N and a molecular weight of 661.85 g/mol. Its IUPAC name is 9-[4-(8-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)phenyl]-3-triphenylen-2-ylcarbazole.

Molecular Properties

Compound Name9-[4-(8-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)phenyl]-3-triphenylen-2-ylcarbazole
PubChem CID131969711
Molecular FormulaC51H35N
Molecular Weight661.85 g/mol
Exact Mass661.28
IUPAC Name9-[4-(8-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)phenyl]-3-triphenylen-2-ylcarbazole
SMILESc1ccc2c(c1)CCC(c1ccc(-n3c4ccccc4c4cc(-c5ccc6c7ccccc7c7ccccc7c6c5)ccc43)cc1)c1ccccc1-2
InChIInChI=1S/C51H35N/c1-2-12-38-33(11-1)23-28-39(41-14-4-3-13-40(38)41)34-21-26-37(27-22-34)52-50-20-10-9-19-47(50)49-32-36(25-30-51(49)52)35-24-29-46-44-17-6-5-15-42(44)43-16-7-8-18-45(43)48(46)31-35/h1-22,24-27,29-32,39H,23,28H2
InChIKeyIRAWAJUFKCRNCD-UHFFFAOYSA-N
XLogP13.66
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.85
LogP ≤ 513.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(8-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)phenyl]-3-triphenylen-2-ylcarbazole?
The IUPAC name of 9-[4-(8-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)phenyl]-3-triphenylen-2-ylcarbazole (CID 131969711) is 9-[4-(8-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)phenyl]-3-triphenylen-2-ylcarbazole.
What is the SMILES notation for 9-[4-(8-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)phenyl]-3-triphenylen-2-ylcarbazole?
The canonical SMILES for 9-[4-(8-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)phenyl]-3-triphenylen-2-ylcarbazole is c1ccc2c(c1)CCC(c1ccc(-n3c4ccccc4c4cc(-c5ccc6c7ccccc7c7ccccc7c6c5)ccc43)cc1)c1ccccc1-2.
What is the InChIKey of 9-[4-(8-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)phenyl]-3-triphenylen-2-ylcarbazole?
The InChIKey is IRAWAJUFKCRNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35N/c1-2-12-38-33(11-1)23-28-39(41-14-4-3-13-40(38)41)34-21-26-37(27-22-34)52-50-20-10-9-19-47(50)49-32-36(25-30-51(49)52)35-24-29-46-44-17-6-5-15-42(44)43-16-7-8-18-45(43)48(46)31-35/h1-22,24-27,29-32,39H,23,28H2.
What are the key properties of 9-[4-(8-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)phenyl]-3-triphenylen-2-ylcarbazole?
9-[4-(8-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)phenyl]-3-triphenylen-2-ylcarbazole has a molecular weight of 661.85 g/mol, XLogP of 13.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(8-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)phenyl]-3-triphenylen-2-ylcarbazole is sourced from PubChem (CID 131969711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).