9-[4-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]-2,5-dihexylphenyl]phenyl]-3,6-dihexylcarbazole

C78H100N2 — CID 154973928

IUPAC9-[4-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]-2,5-dihexylphenyl]phenyl]-3,6-dihexylcarbazole
SMILESCCCCCCc1ccc2c(c1)c1cc(CCCCCC)ccc1n2-c1ccc(-c2cc(CCCCCC)c(-c3ccc(-n4c5ccc(CCCCCC)cc5c5cc(CCCCCC)ccc54)cc3)cc2CCCCCC)cc1
InChIInChI=1S/C78H100N2/c1-7-13-19-25-31-59-37-49-75-71(53-59)72-54-60(32-26-20-14-8-2)38-50-76(72)79(75)67-45-41-63(42-46-67)69-57-66(36-30-24-18-12-6)70(58-65(69)35-29-23-17-11-5)64-43-47-68(48-44-64)80-77-51-39-61(33-27-21-15-9-3)55-73(77)74-56-62(40-52-78(74)80)34-28-22-16-10-4/h37-58H,7-36H2,1-6H3
InChIKeyQOTNJNKOOIEPAZ-UHFFFAOYSA-N
MW1065.67 g/mol
LogP23.95
Rot. Bonds34

About 9-[4-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]-2,5-dihexylphenyl]phenyl]-3,6-dihexylcarbazole

9-[4-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]-2,5-dihexylphenyl]phenyl]-3,6-dihexylcarbazole (PubChem CID 154973928) has the molecular formula C78H100N2 and a molecular weight of 1065.67 g/mol. Its IUPAC name is 9-[4-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]-2,5-dihexylphenyl]phenyl]-3,6-dihexylcarbazole.

Molecular Properties

Compound Name9-[4-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]-2,5-dihexylphenyl]phenyl]-3,6-dihexylcarbazole
PubChem CID154973928
Molecular FormulaC78H100N2
Molecular Weight1065.67 g/mol
Exact Mass1064.79
IUPAC Name9-[4-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]-2,5-dihexylphenyl]phenyl]-3,6-dihexylcarbazole
SMILESCCCCCCc1ccc2c(c1)c1cc(CCCCCC)ccc1n2-c1ccc(-c2cc(CCCCCC)c(-c3ccc(-n4c5ccc(CCCCCC)cc5c5cc(CCCCCC)ccc54)cc3)cc2CCCCCC)cc1
InChIInChI=1S/C78H100N2/c1-7-13-19-25-31-59-37-49-75-71(53-59)72-54-60(32-26-20-14-8-2)38-50-76(72)79(75)67-45-41-63(42-46-67)69-57-66(36-30-24-18-12-6)70(58-65(69)35-29-23-17-11-5)64-43-47-68(48-44-64)80-77-51-39-61(33-27-21-15-9-3)55-73(77)74-56-62(40-52-78(74)80)34-28-22-16-10-4/h37-58H,7-36H2,1-6H3
InChIKeyQOTNJNKOOIEPAZ-UHFFFAOYSA-N
XLogP23.95
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.67
LogP ≤ 523.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-(6-pentoxyhexyl)carbazole
CID 59273670
ethane;9-(4-ethenylphenyl)-3,6-dihexylcarbazole
CID 153373641
CID 174005636
CID 174005636
3,6-dibutyl-9-[4-[4-[3-[4-(3-butylcarbazol-9-yl)phenyl]-4-pyridinyl]-3-pyridinyl]phenyl]carbazole
CID 146355722
4-[(E)-2-[4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]phenyl]ethenyl]benzonitrile
CID 158260916
4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]benzonitrile
CID 146276106
N-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
CID 170936081
3-butyl-9-[4-(3-butyl-6-methylcarbazol-9-yl)phenyl]-6-methylcarbazole;N-[4-[4-(N-(4-butylphenyl)-4-methylanilino)phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 123999534
1,4-didecyl-2-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 141240736
3,6-dibutyl-9-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]carbazole
CID 59845057
9-[4-(4-butyl-2-phenylphenyl)phenyl]-14-[4-(2-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 177063318
9-(4-carbazol-9-ylphenyl)-3-[8-[6-[8-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]octyl]-2,7-dimethyl-9H-fluoren-3-yl]octyl]carbazole
CID 88855637

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]-2,5-dihexylphenyl]phenyl]-3,6-dihexylcarbazole?
The IUPAC name of 9-[4-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]-2,5-dihexylphenyl]phenyl]-3,6-dihexylcarbazole (CID 154973928) is 9-[4-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]-2,5-dihexylphenyl]phenyl]-3,6-dihexylcarbazole.
What is the SMILES notation for 9-[4-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]-2,5-dihexylphenyl]phenyl]-3,6-dihexylcarbazole?
The canonical SMILES for 9-[4-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]-2,5-dihexylphenyl]phenyl]-3,6-dihexylcarbazole is CCCCCCc1ccc2c(c1)c1cc(CCCCCC)ccc1n2-c1ccc(-c2cc(CCCCCC)c(-c3ccc(-n4c5ccc(CCCCCC)cc5c5cc(CCCCCC)ccc54)cc3)cc2CCCCCC)cc1.
What is the InChIKey of 9-[4-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]-2,5-dihexylphenyl]phenyl]-3,6-dihexylcarbazole?
The InChIKey is QOTNJNKOOIEPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H100N2/c1-7-13-19-25-31-59-37-49-75-71(53-59)72-54-60(32-26-20-14-8-2)38-50-76(72)79(75)67-45-41-63(42-46-67)69-57-66(36-30-24-18-12-6)70(58-65(69)35-29-23-17-11-5)64-43-47-68(48-44-64)80-77-51-39-61(33-27-21-15-9-3)55-73(77)74-56-62(40-52-78(74)80)34-28-22-16-10-4/h37-58H,7-36H2,1-6H3.
What are the key properties of 9-[4-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]-2,5-dihexylphenyl]phenyl]-3,6-dihexylcarbazole?
9-[4-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]-2,5-dihexylphenyl]phenyl]-3,6-dihexylcarbazole has a molecular weight of 1065.67 g/mol, XLogP of 23.95, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]-2,5-dihexylphenyl]phenyl]-3,6-dihexylcarbazole is sourced from PubChem (CID 154973928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).