9-[4-[2-[4-(4a,9a-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-5-yn-1-yl]-3,4,5,6-tetraphenylphenyl]phenyl]carbazole

C66H44N2 — CID 143754795

IUPAC9-[4-[2-[4-(4a,9a-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-5-yn-1-yl]-3,4,5,6-tetraphenylphenyl]phenyl]carbazole
SMILESc1c(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccc(-n3c4ccccc4c4ccccc43)cc2)ccc(N2c3ccccc3C3C=CC=CC32)c#1
InChIInChI=1S/C66H44N2/c1-5-21-45(22-6-1)61-62(46-23-7-2-8-24-46)64(48-27-11-4-12-28-48)66(50-39-43-52(44-40-50)68-59-35-19-15-31-55(59)56-32-16-20-36-60(56)68)65(63(61)47-25-9-3-10-26-47)49-37-41-51(42-38-49)67-57-33-17-13-29-53(57)54-30-14-18-34-58(54)67/h1-39,41-43,55,59H
InChIKeyXYWBPHHDQPDGFC-UHFFFAOYSA-N
MW865.09 g/mol
LogP17.12
Rot. Bonds8

About 9-[4-[2-[4-(4a,9a-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-5-yn-1-yl]-3,4,5,6-tetraphenylphenyl]phenyl]carbazole

9-[4-[2-[4-(4a,9a-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-5-yn-1-yl]-3,4,5,6-tetraphenylphenyl]phenyl]carbazole (PubChem CID 143754795) has the molecular formula C66H44N2 and a molecular weight of 865.09 g/mol. Its IUPAC name is 9-[4-[2-[4-(4a,9a-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-5-yn-1-yl]-3,4,5,6-tetraphenylphenyl]phenyl]carbazole.

Molecular Properties

Compound Name9-[4-[2-[4-(4a,9a-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-5-yn-1-yl]-3,4,5,6-tetraphenylphenyl]phenyl]carbazole
PubChem CID143754795
Molecular FormulaC66H44N2
Molecular Weight865.09 g/mol
Exact Mass864.35
IUPAC Name9-[4-[2-[4-(4a,9a-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-5-yn-1-yl]-3,4,5,6-tetraphenylphenyl]phenyl]carbazole
SMILESc1c(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccc(-n3c4ccccc4c4ccccc43)cc2)ccc(N2c3ccccc3C3C=CC=CC32)c#1
InChIInChI=1S/C66H44N2/c1-5-21-45(22-6-1)61-62(46-23-7-2-8-24-46)64(48-27-11-4-12-28-48)66(50-39-43-52(44-40-50)68-59-35-19-15-31-55(59)56-32-16-20-36-60(56)68)65(63(61)47-25-9-3-10-26-47)49-37-41-51(42-38-49)67-57-33-17-13-29-53(57)54-30-14-18-34-58(54)67/h1-39,41-43,55,59H
InChIKeyXYWBPHHDQPDGFC-UHFFFAOYSA-N
XLogP17.12
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.09
LogP ≤ 517.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-[4-(4a,9a-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-5-yn-1-yl]-3,4,5,6-tetraphenylphenyl]phenyl]carbazole?
The IUPAC name of 9-[4-[2-[4-(4a,9a-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-5-yn-1-yl]-3,4,5,6-tetraphenylphenyl]phenyl]carbazole (CID 143754795) is 9-[4-[2-[4-(4a,9a-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-5-yn-1-yl]-3,4,5,6-tetraphenylphenyl]phenyl]carbazole.
What is the SMILES notation for 9-[4-[2-[4-(4a,9a-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-5-yn-1-yl]-3,4,5,6-tetraphenylphenyl]phenyl]carbazole?
The canonical SMILES for 9-[4-[2-[4-(4a,9a-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-5-yn-1-yl]-3,4,5,6-tetraphenylphenyl]phenyl]carbazole is c1c(-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccc(-n3c4ccccc4c4ccccc43)cc2)ccc(N2c3ccccc3C3C=CC=CC32)c#1.
What is the InChIKey of 9-[4-[2-[4-(4a,9a-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-5-yn-1-yl]-3,4,5,6-tetraphenylphenyl]phenyl]carbazole?
The InChIKey is XYWBPHHDQPDGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44N2/c1-5-21-45(22-6-1)61-62(46-23-7-2-8-24-46)64(48-27-11-4-12-28-48)66(50-39-43-52(44-40-50)68-59-35-19-15-31-55(59)56-32-16-20-36-60(56)68)65(63(61)47-25-9-3-10-26-47)49-37-41-51(42-38-49)67-57-33-17-13-29-53(57)54-30-14-18-34-58(54)67/h1-39,41-43,55,59H.
What are the key properties of 9-[4-[2-[4-(4a,9a-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-5-yn-1-yl]-3,4,5,6-tetraphenylphenyl]phenyl]carbazole?
9-[4-[2-[4-(4a,9a-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-5-yn-1-yl]-3,4,5,6-tetraphenylphenyl]phenyl]carbazole has a molecular weight of 865.09 g/mol, XLogP of 17.12, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[2-[4-(4a,9a-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-5-yn-1-yl]-3,4,5,6-tetraphenylphenyl]phenyl]carbazole is sourced from PubChem (CID 143754795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).