3-(5-cyclohexa-1,3-dien-1-yl-1,3,4,6,7-pentakis-phenylisoindol-2-yl)-9-ethylcarbazole

C58H44N2 — CID 138548369

IUPAC3-(5-cyclohexa-1,3-dien-1-yl-1,3,4,6,7-pentakis-phenylisoindol-2-yl)-9-ethylcarbazole
SMILESCCn1c2ccccc2c2cc(-n3c(-c4ccccc4)c4c(-c5ccccc5)c(C5=CC=CCC5)c(-c5ccccc5)c(-c5ccccc5)c4c3-c3ccccc3)ccc21
InChIInChI=1S/C58H44N2/c1-2-59-49-36-22-21-35-47(49)48-39-46(37-38-50(48)59)60-57(44-31-17-7-18-32-44)55-53(42-27-13-5-14-28-42)51(40-23-9-3-10-24-40)52(41-25-11-4-12-26-41)54(43-29-15-6-16-30-43)56(55)58(60)45-33-19-8-20-34-45/h3-11,13-25,27-39H,2,12,26H2,1H3
InChIKeyAPSFSUMUWBNFOV-UHFFFAOYSA-N
MW769.00 g/mol
LogP15.83
Rot. Bonds8

About 3-(5-cyclohexa-1,3-dien-1-yl-1,3,4,6,7-pentakis-phenylisoindol-2-yl)-9-ethylcarbazole

3-(5-cyclohexa-1,3-dien-1-yl-1,3,4,6,7-pentakis-phenylisoindol-2-yl)-9-ethylcarbazole (PubChem CID 138548369) has the molecular formula C58H44N2 and a molecular weight of 769.00 g/mol. Its IUPAC name is 3-(5-cyclohexa-1,3-dien-1-yl-1,3,4,6,7-pentakis-phenylisoindol-2-yl)-9-ethylcarbazole.

Molecular Properties

Compound Name3-(5-cyclohexa-1,3-dien-1-yl-1,3,4,6,7-pentakis-phenylisoindol-2-yl)-9-ethylcarbazole
PubChem CID138548369
Molecular FormulaC58H44N2
Molecular Weight769.00 g/mol
Exact Mass768.35
IUPAC Name3-(5-cyclohexa-1,3-dien-1-yl-1,3,4,6,7-pentakis-phenylisoindol-2-yl)-9-ethylcarbazole
SMILESCCn1c2ccccc2c2cc(-n3c(-c4ccccc4)c4c(-c5ccccc5)c(C5=CC=CCC5)c(-c5ccccc5)c(-c5ccccc5)c4c3-c3ccccc3)ccc21
InChIInChI=1S/C58H44N2/c1-2-59-49-36-22-21-35-47(49)48-39-46(37-38-50(48)59)60-57(44-31-17-7-18-32-44)55-53(42-27-13-5-14-28-42)51(40-23-9-3-10-24-40)52(41-25-11-4-12-26-41)54(43-29-15-6-16-30-43)56(55)58(60)45-33-19-8-20-34-45/h3-11,13-25,27-39H,2,12,26H2,1H3
InChIKeyAPSFSUMUWBNFOV-UHFFFAOYSA-N
XLogP15.83
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.00
LogP ≤ 515.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-carbazol-9-yl-9-[3-(3-cyclohexa-1,3-dien-1-yl-4-phenylphenyl)-4-phenylphenyl]carbazole
CID 168762802
2-(3-carbazol-9-ylcarbazol-9-yl)-9-(2-cyclohexa-1,3-dien-1-yl-6-phenylphenyl)carbazole
CID 170375447
4-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)-N-[4-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline
CID 154935369
9-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-14-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 134442711
9-ethyl-3,6-bis(9-ethylcarbazol-3-yl)carbazole;3-(9-ethylcarbazol-3-yl)-9-[4-[4-[3-(9-ethyl-5,6-dihydrocarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]carbazole;9-ethyl-3-(9-ethylcarbazol-3-yl)-6-[9-ethyl-6-(9-ethylcarbazol-3-yl)carbazol-3-yl]carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 157190296
9-ethyl-3-[4-[10-[4-(9-ethyl-6-phenylcarbazol-3-yl)phenyl]anthracen-9-yl]phenyl]-6-(4-phenylphenyl)carbazole;9-ethyl-3-[4-[4-[10-[4-[4-(9-ethyl-6-phenylcarbazol-3-yl)phenyl]phenyl]anthracen-9-yl]phenyl]phenyl]-6-(4-phenylphenyl)carbazole
CID 158925284
10-(9-ethylcarbazol-3-yl)acridin-9-one
CID 163562999
9-ethyl-3-[4-[4-[2,3,6,7-tetramethyl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]phenyl]carbazole;9-ethyl-3-[4-[4-[2,3,6,7-tetramethyl-10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]phenyl]carbazole
CID 161126635
benzene;3-[4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-5-[(2E)-hepta-2,6-dien-2-yl]isoindol-2-yl]-9-ethylcarbazole
CID 144775352
11-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-5-(4-phenylnaphthalen-2-yl)indolo[3,2-b]carbazole
CID 130184198
3-(4-benzyl-5,6,7-triphenylisoindol-2-yl)-9-ethylcarbazole
CID 144696570
3-[9-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 142364492

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclohexa-1,3-dien-1-yl-1,3,4,6,7-pentakis-phenylisoindol-2-yl)-9-ethylcarbazole?
The IUPAC name of 3-(5-cyclohexa-1,3-dien-1-yl-1,3,4,6,7-pentakis-phenylisoindol-2-yl)-9-ethylcarbazole (CID 138548369) is 3-(5-cyclohexa-1,3-dien-1-yl-1,3,4,6,7-pentakis-phenylisoindol-2-yl)-9-ethylcarbazole.
What is the SMILES notation for 3-(5-cyclohexa-1,3-dien-1-yl-1,3,4,6,7-pentakis-phenylisoindol-2-yl)-9-ethylcarbazole?
The canonical SMILES for 3-(5-cyclohexa-1,3-dien-1-yl-1,3,4,6,7-pentakis-phenylisoindol-2-yl)-9-ethylcarbazole is CCn1c2ccccc2c2cc(-n3c(-c4ccccc4)c4c(-c5ccccc5)c(C5=CC=CCC5)c(-c5ccccc5)c(-c5ccccc5)c4c3-c3ccccc3)ccc21.
What is the InChIKey of 3-(5-cyclohexa-1,3-dien-1-yl-1,3,4,6,7-pentakis-phenylisoindol-2-yl)-9-ethylcarbazole?
The InChIKey is APSFSUMUWBNFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44N2/c1-2-59-49-36-22-21-35-47(49)48-39-46(37-38-50(48)59)60-57(44-31-17-7-18-32-44)55-53(42-27-13-5-14-28-42)51(40-23-9-3-10-24-40)52(41-25-11-4-12-26-41)54(43-29-15-6-16-30-43)56(55)58(60)45-33-19-8-20-34-45/h3-11,13-25,27-39H,2,12,26H2,1H3.
What are the key properties of 3-(5-cyclohexa-1,3-dien-1-yl-1,3,4,6,7-pentakis-phenylisoindol-2-yl)-9-ethylcarbazole?
3-(5-cyclohexa-1,3-dien-1-yl-1,3,4,6,7-pentakis-phenylisoindol-2-yl)-9-ethylcarbazole has a molecular weight of 769.00 g/mol, XLogP of 15.83, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclohexa-1,3-dien-1-yl-1,3,4,6,7-pentakis-phenylisoindol-2-yl)-9-ethylcarbazole is sourced from PubChem (CID 138548369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).