3-[3-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole

C62H40N6 — CID 90209024

IUPAC3-[3-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccn5)cc4)nc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5cccc(-n6c7ccccc7c7ccccc76)c5)c4)n3)cc2)nc1
InChIInChI=1S/C62H40N6/c1-4-22-58-50(17-1)51-18-2-5-23-59(51)67(58)48-15-12-16-49(39-48)68-60-24-6-3-19-52(60)53-38-46(33-34-61(53)68)45-13-11-14-47(37-45)62-65-56(43-29-25-41(26-30-43)54-20-7-9-35-63-54)40-57(66-62)44-31-27-42(28-32-44)55-21-8-10-36-64-55/h1-40H
InChIKeyCWOFXNNNKRWQAP-UHFFFAOYSA-N
MW869.04 g/mol
LogP15.46
Rot. Bonds8

About 3-[3-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole

3-[3-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole (PubChem CID 90209024) has the molecular formula C62H40N6 and a molecular weight of 869.04 g/mol. Its IUPAC name is 3-[3-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole.

Molecular Properties

Compound Name3-[3-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole
PubChem CID90209024
Molecular FormulaC62H40N6
Molecular Weight869.04 g/mol
Exact Mass868.33
IUPAC Name3-[3-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccn5)cc4)nc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5cccc(-n6c7ccccc7c7ccccc76)c5)c4)n3)cc2)nc1
InChIInChI=1S/C62H40N6/c1-4-22-58-50(17-1)51-18-2-5-23-59(51)67(58)48-15-12-16-49(39-48)68-60-24-6-3-19-52(60)53-38-46(33-34-61(53)68)45-13-11-14-47(37-45)62-65-56(43-29-25-41(26-30-43)54-20-7-9-35-63-54)40-57(66-62)44-31-27-42(28-32-44)55-21-8-10-36-64-55/h1-40H
InChIKeyCWOFXNNNKRWQAP-UHFFFAOYSA-N
XLogP15.46
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.04
LogP ≤ 515.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-(3-carbazol-9-ylphenyl)-3-(3-pyridin-2-ylphenyl)carbazole
CID 71277989
9-(3-carbazol-9-ylphenyl)-3-(3-pyridin-2-ylphenyl)carbazole;ethane
CID 144541414
3-(9-phenylcarbazol-3-yl)-9-[4-[6-(4-phenylphenyl)-2-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 176826323
9-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-pyridin-2-ylcarbazol-9-yl)phenyl]-3-pyridin-2-ylcarbazole
CID 151236642
3-[3-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole
CID 90209021
9-phenyl-3-[3-[3-(3-pyridin-2-ylphenyl)phenyl]phenyl]carbazole
CID 153423283
3-[3-[4,6-bis(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole
CID 90209017
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
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-isocyanocarbazole;9-(3,5-dipyridin-2-ylphenyl)-3,6-diphenylcarbazole;9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 157122451
9-phenyl-3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)carbazole
CID 67952723
5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-(9-phenylcarbazol-3-yl)pyrido[3,2-b]indole
CID 129221991

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole?
The IUPAC name of 3-[3-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole (CID 90209024) is 3-[3-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole.
What is the SMILES notation for 3-[3-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole?
The canonical SMILES for 3-[3-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccn5)cc4)nc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5cccc(-n6c7ccccc7c7ccccc76)c5)c4)n3)cc2)nc1.
What is the InChIKey of 3-[3-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole?
The InChIKey is CWOFXNNNKRWQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N6/c1-4-22-58-50(17-1)51-18-2-5-23-59(51)67(58)48-15-12-16-49(39-48)68-60-24-6-3-19-52(60)53-38-46(33-34-61(53)68)45-13-11-14-47(37-45)62-65-56(43-29-25-41(26-30-43)54-20-7-9-35-63-54)40-57(66-62)44-31-27-42(28-32-44)55-21-8-10-36-64-55/h1-40H.
What are the key properties of 3-[3-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole?
3-[3-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole has a molecular weight of 869.04 g/mol, XLogP of 15.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4,6-bis(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-9-(3-carbazol-9-ylphenyl)carbazole is sourced from PubChem (CID 90209024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).