4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-(9-phenyl-5,6-dihydrocarbazol-4-yl)phenyl]carbazole

C58H40N4 — CID 139456072

IUPAC4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-(9-phenyl-5,6-dihydrocarbazol-4-yl)phenyl]carbazole
SMILESC1=Cc2c(c3c(-c4cccc(-n5c6ccccc6c6c(-c7ccc(-c8cc(-c9ccccc9)nc(-c9ccccc9)n8)cc7)cccc65)c4)cccc3n2-c2ccccc2)CC1
InChIInChI=1S/C58H40N4/c1-4-17-40(18-5-1)50-38-51(60-58(59-50)42-19-6-2-7-20-42)41-35-33-39(34-36-41)46-27-15-32-55-56(46)49-26-11-13-30-53(49)62(55)45-24-14-21-43(37-45)47-28-16-31-54-57(47)48-25-10-12-29-52(48)61(54)44-22-8-3-9-23-44/h1-9,11-24,26-38H,10,25H2
InChIKeyFRPCWJCBSNNDJU-UHFFFAOYSA-N
MW792.99 g/mol
LogP14.81
Rot. Bonds7

About 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-(9-phenyl-5,6-dihydrocarbazol-4-yl)phenyl]carbazole

4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-(9-phenyl-5,6-dihydrocarbazol-4-yl)phenyl]carbazole (PubChem CID 139456072) has the molecular formula C58H40N4 and a molecular weight of 792.99 g/mol. Its IUPAC name is 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-(9-phenyl-5,6-dihydrocarbazol-4-yl)phenyl]carbazole.

Molecular Properties

Compound Name4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-(9-phenyl-5,6-dihydrocarbazol-4-yl)phenyl]carbazole
PubChem CID139456072
Molecular FormulaC58H40N4
Molecular Weight792.99 g/mol
Exact Mass792.33
IUPAC Name4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-(9-phenyl-5,6-dihydrocarbazol-4-yl)phenyl]carbazole
SMILESC1=Cc2c(c3c(-c4cccc(-n5c6ccccc6c6c(-c7ccc(-c8cc(-c9ccccc9)nc(-c9ccccc9)n8)cc7)cccc65)c4)cccc3n2-c2ccccc2)CC1
InChIInChI=1S/C58H40N4/c1-4-17-40(18-5-1)50-38-51(60-58(59-50)42-19-6-2-7-20-42)41-35-33-39(34-36-41)46-27-15-32-55-56(46)49-26-11-13-30-53(49)62(55)45-24-14-21-43(37-45)47-28-16-31-54-57(47)48-25-10-12-29-52(48)61(54)44-22-8-3-9-23-44/h1-9,11-24,26-38H,10,25H2
InChIKeyFRPCWJCBSNNDJU-UHFFFAOYSA-N
XLogP14.81
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.99
LogP ≤ 514.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[4-(9-phenylcarbazol-4-yl)phenyl]carbazole
CID 121306271
9-[4-[6-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 138614706
3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-4-yl]-9-phenylcarbazole
CID 118528300
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene
CID 170137828
4-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3-[9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-4-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 157250623
9-[3-[8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]carbazole
CID 121258006
9-[3-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-3-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 138731899
9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole
CID 155203911
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenylcarbazole
CID 176837765
2-[3-[5-[3-(5-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-3-yl)phenyl]-3,4-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
CID 122591862
4-phenyl-9-[2-[2-(5-phenyl-3,4-dihydrocarbazol-9-yl)phenyl]phenyl]carbazole
CID 167285061
ethane;9-phenyl-6-(9-phenyl-5,6-dihydrocarbazol-4-yl)pyrido[2,3-b]indole
CID 144976551

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-(9-phenyl-5,6-dihydrocarbazol-4-yl)phenyl]carbazole?
The IUPAC name of 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-(9-phenyl-5,6-dihydrocarbazol-4-yl)phenyl]carbazole (CID 139456072) is 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-(9-phenyl-5,6-dihydrocarbazol-4-yl)phenyl]carbazole.
What is the SMILES notation for 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-(9-phenyl-5,6-dihydrocarbazol-4-yl)phenyl]carbazole?
The canonical SMILES for 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-(9-phenyl-5,6-dihydrocarbazol-4-yl)phenyl]carbazole is C1=Cc2c(c3c(-c4cccc(-n5c6ccccc6c6c(-c7ccc(-c8cc(-c9ccccc9)nc(-c9ccccc9)n8)cc7)cccc65)c4)cccc3n2-c2ccccc2)CC1.
What is the InChIKey of 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-(9-phenyl-5,6-dihydrocarbazol-4-yl)phenyl]carbazole?
The InChIKey is FRPCWJCBSNNDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N4/c1-4-17-40(18-5-1)50-38-51(60-58(59-50)42-19-6-2-7-20-42)41-35-33-39(34-36-41)46-27-15-32-55-56(46)49-26-11-13-30-53(49)62(55)45-24-14-21-43(37-45)47-28-16-31-54-57(47)48-25-10-12-29-52(48)61(54)44-22-8-3-9-23-44/h1-9,11-24,26-38H,10,25H2.
What are the key properties of 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-(9-phenyl-5,6-dihydrocarbazol-4-yl)phenyl]carbazole?
4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-(9-phenyl-5,6-dihydrocarbazol-4-yl)phenyl]carbazole has a molecular weight of 792.99 g/mol, XLogP of 14.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-(9-phenyl-5,6-dihydrocarbazol-4-yl)phenyl]carbazole is sourced from PubChem (CID 139456072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).