5-phenyl-2-[9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-8H-cyclohepta[b]indole

C59H40N4 — CID 163640688

IUPAC5-phenyl-2-[9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-8H-cyclohepta[b]indole
SMILESC1=Cc2c(n(-c3ccccc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5cc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccccc6)n5)cc4)cc23)C=CC1
InChIInChI=1S/C59H40N4/c1-5-15-40(16-6-1)41-25-27-42(28-26-41)53-39-54(61-59(60-53)44-17-7-2-8-18-44)43-29-33-48(34-30-43)63-56-24-14-13-22-50(56)52-38-46(32-36-58(52)63)45-31-35-57-51(37-45)49-21-11-4-12-23-55(49)62(57)47-19-9-3-10-20-47/h1-3,5-39H,4H2
InChIKeyIDZOOHFINPYUSG-UHFFFAOYSA-N
MW805.00 g/mol
LogP15.28
Rot. Bonds7

About 5-phenyl-2-[9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-8H-cyclohepta[b]indole

5-phenyl-2-[9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-8H-cyclohepta[b]indole (PubChem CID 163640688) has the molecular formula C59H40N4 and a molecular weight of 805.00 g/mol. Its IUPAC name is 5-phenyl-2-[9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-8H-cyclohepta[b]indole.

Molecular Properties

Compound Name5-phenyl-2-[9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-8H-cyclohepta[b]indole
PubChem CID163640688
Molecular FormulaC59H40N4
Molecular Weight805.00 g/mol
Exact Mass804.33
IUPAC Name5-phenyl-2-[9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-8H-cyclohepta[b]indole
SMILESC1=Cc2c(n(-c3ccccc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5cc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccccc6)n5)cc4)cc23)C=CC1
InChIInChI=1S/C59H40N4/c1-5-15-40(16-6-1)41-25-27-42(28-26-41)53-39-54(61-59(60-53)44-17-7-2-8-18-44)43-29-33-48(34-30-43)63-56-24-14-13-22-50(56)52-38-46(32-36-58(52)63)45-31-35-57-51(37-45)49-21-11-4-12-23-55(49)62(57)47-19-9-3-10-20-47/h1-3,5-39H,4H2
InChIKeyIDZOOHFINPYUSG-UHFFFAOYSA-N
XLogP15.28
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.00
LogP ≤ 515.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 158332871
3-(6,9-diphenylcarbazol-3-yl)-9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylcarbazole;9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 161143744
9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole
CID 155203911
5-phenyl-2-(9-phenylcarbazol-2-yl)-8H-cyclohepta[b]indole
CID 144650193
2-[9-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazol-3-yl]-9-phenylcarbazole;2-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 160933001
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 140923164
3-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole
CID 158761140
9-(3-carbazol-9-ylphenyl)-3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole;9-(4-carbazol-9-ylphenyl)-3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 158945712
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[9-[4-[3-[6-phenyl-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]phenyl]carbazol-3-yl]carbazole
CID 170096012
2-[9-[4-(2,6-diphenyl-4-pyridinyl)phenyl]carbazol-3-yl]-9-phenylcarbazole;2-[9-[4-(4,6-diphenyl-2-pyridinyl)phenyl]carbazol-3-yl]-9-phenylcarbazole;2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole;2-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole;2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 161155963
2-[9-[4-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]carbazol-3-yl]-9-phenylcarbazole;2-[9-[4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-2-yl]-9-phenylcarbazole;2-[9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 160745522
3-carbazol-9-yl-9-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole;3-carbazol-9-yl-9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole
CID 162231924

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-[9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-8H-cyclohepta[b]indole?
The IUPAC name of 5-phenyl-2-[9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-8H-cyclohepta[b]indole (CID 163640688) is 5-phenyl-2-[9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-8H-cyclohepta[b]indole.
What is the SMILES notation for 5-phenyl-2-[9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-8H-cyclohepta[b]indole?
The canonical SMILES for 5-phenyl-2-[9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-8H-cyclohepta[b]indole is C1=Cc2c(n(-c3ccccc3)c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5cc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccccc6)n5)cc4)cc23)C=CC1.
What is the InChIKey of 5-phenyl-2-[9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-8H-cyclohepta[b]indole?
The InChIKey is IDZOOHFINPYUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N4/c1-5-15-40(16-6-1)41-25-27-42(28-26-41)53-39-54(61-59(60-53)44-17-7-2-8-18-44)43-29-33-48(34-30-43)63-56-24-14-13-22-50(56)52-38-46(32-36-58(52)63)45-31-35-57-51(37-45)49-21-11-4-12-23-55(49)62(57)47-19-9-3-10-20-47/h1-3,5-39H,4H2.
What are the key properties of 5-phenyl-2-[9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-8H-cyclohepta[b]indole?
5-phenyl-2-[9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-8H-cyclohepta[b]indole has a molecular weight of 805.00 g/mol, XLogP of 15.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-[9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-8H-cyclohepta[b]indole is sourced from PubChem (CID 163640688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).