3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole

C70H47N5 — CID 88529559

IUPAC3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole
SMILESC1=CCC(n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc4n5-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)ccc32)C=C1
InChIInChI=1S/C70H47N5/c1-5-18-46(19-6-1)62-45-63(47-20-7-2-8-21-47)72-70(71-62)52-22-17-27-55(40-52)75-68-38-34-50(48-32-36-66-58(41-48)56-28-13-15-30-64(56)73(66)53-23-9-3-10-24-53)43-60(68)61-44-51(35-39-69(61)75)49-33-37-67-59(42-49)57-29-14-16-31-65(57)74(67)54-25-11-4-12-26-54/h1-25,27-45,54H,26H2
InChIKeyWNLDJAUZTDRVMZ-UHFFFAOYSA-N
MW958.18 g/mol
LogP18.17
Rot. Bonds8

About 3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole

3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole (PubChem CID 88529559) has the molecular formula C70H47N5 and a molecular weight of 958.18 g/mol. Its IUPAC name is 3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole.

Molecular Properties

Compound Name3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole
PubChem CID88529559
Molecular FormulaC70H47N5
Molecular Weight958.18 g/mol
Exact Mass957.38
IUPAC Name3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole
SMILESC1=CCC(n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc4n5-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)ccc32)C=C1
InChIInChI=1S/C70H47N5/c1-5-18-46(19-6-1)62-45-63(47-20-7-2-8-21-47)72-70(71-62)52-22-17-27-55(40-52)75-68-38-34-50(48-32-36-66-58(41-48)56-28-13-15-30-64(56)73(66)53-23-9-3-10-24-53)43-60(68)61-44-51(35-39-69(61)75)49-33-37-67-59(42-49)57-29-14-16-31-65(57)74(67)54-25-11-4-12-26-54/h1-25,27-45,54H,26H2
InChIKeyWNLDJAUZTDRVMZ-UHFFFAOYSA-N
XLogP18.17
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.18
LogP ≤ 518.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118686609
9-[4-[2,6-bis[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 126630575
9-[3-[2-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 126632710
3-[9-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 165155084
9-cyclohexa-2,4-dien-1-yl-3-phenylcarbazole
CID 129111739
4-chloro-9-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-14-(9-phenylcarbazol-3-yl)-1,3,5,6,8,10,11,13,15-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene
CID 172603873
3-[9-[4-[2,6-bis[3-[2-[9-phenyl-6-(9-phenylcarbazol-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]carbazol-2-yl]-9-phenyl-6-(9-phenylcarbazol-2-yl)carbazole
CID 126630464
9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]carbazole;9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]carbazole;9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 159465989
9-(3-carbazol-9-ylphenyl)-3-[7-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]carbazole
CID 90209033
9-[4-[6-[4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[3-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 134242078
3-(9-cyclohexa-2,4-dien-1-yl-4,4a,4b,8a-tetrahydrocarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 155238326
bis(3-[9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole);2-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 157084696

Frequently Asked Questions

What is the IUPAC name of 3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole?
The IUPAC name of 3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole (CID 88529559) is 3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole.
What is the SMILES notation for 3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole?
The canonical SMILES for 3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole is C1=CCC(n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc4n5-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)ccc32)C=C1.
What is the InChIKey of 3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole?
The InChIKey is WNLDJAUZTDRVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H47N5/c1-5-18-46(19-6-1)62-45-63(47-20-7-2-8-21-47)72-70(71-62)52-22-17-27-55(40-52)75-68-38-34-50(48-32-36-66-58(41-48)56-28-13-15-30-64(56)73(66)53-23-9-3-10-24-53)43-60(68)61-44-51(35-39-69(61)75)49-33-37-67-59(42-49)57-29-14-16-31-65(57)74(67)54-25-11-4-12-26-54/h1-25,27-45,54H,26H2.
What are the key properties of 3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole?
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole has a molecular weight of 958.18 g/mol, XLogP of 18.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole is sourced from PubChem (CID 88529559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).