3-[9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole;molecular hydrogen

C47H31N5 — CID 157083627

IUPAC3-[9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole;molecular hydrogen
SMILES[C-]#[N+]c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)n2)cc1.[H][H]
InChIInChI=1S/C47H29N5.H2/c1-48-35-24-20-32(21-25-35)42-30-41(31-12-4-2-5-13-31)49-47(50-42)52-44-19-11-9-17-38(44)40-29-34(23-27-46(40)52)33-22-26-45-39(28-33)37-16-8-10-18-43(37)51(45)36-14-6-3-7-15-36;/h2-30H;1H
InChIKeyADVKSNLMQPXMIP-UHFFFAOYSA-N
MW665.80 g/mol
LogP12.47
Rot. Bonds5

About 3-[9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole;molecular hydrogen

3-[9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole;molecular hydrogen (PubChem CID 157083627) has the molecular formula C47H31N5 and a molecular weight of 665.80 g/mol. Its IUPAC name is 3-[9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole;molecular hydrogen.

Molecular Properties

Compound Name3-[9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole;molecular hydrogen
PubChem CID157083627
Molecular FormulaC47H31N5
Molecular Weight665.80 g/mol
Exact Mass665.26
IUPAC Name3-[9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole;molecular hydrogen
SMILES[C-]#[N+]c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)n2)cc1.[H][H]
InChIInChI=1S/C47H29N5.H2/c1-48-35-24-20-32(21-25-35)42-30-41(31-12-4-2-5-13-31)49-47(50-42)52-44-19-11-9-17-38(44)40-29-34(23-27-46(40)52)33-22-26-45-39(28-33)37-16-8-10-18-43(37)51(45)36-14-6-3-7-15-36;/h2-30H;1H
InChIKeyADVKSNLMQPXMIP-UHFFFAOYSA-N
XLogP12.47
TPSA40.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.80
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-[9-[4-(8-isocyanodibenzofuran-2-yl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 123595842
3-[9-[4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 123503758
3-[4-[9-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole
CID 90182891
2-[3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]phenyl]-7,9-diphenylcarbazole
CID 90182884
2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 58511118
3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole
CID 140708240
2-(9-phenylcarbazol-3-yl)-9-[4-phenyl-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazole
CID 121444219
9-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-2,7-bis(9-phenylcarbazol-3-yl)carbazole;9-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 160629026
3-(9-phenylcarbazol-3-yl)-9-[4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-(3-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
CID 134236668
3-[9-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]carbazol-3-yl]-9-(4,6-diphenylpyrimidin-2-yl)carbazole;3-[9-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazol-3-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 158018815
9-(4,6-diphenylpyrimidin-2-yl)carbazole;3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenylcarbazole;4-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-4-yl]-9-phenylcarbazole
CID 157253653
3-dibenzofuran-2-yl-6-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 118503233

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole;molecular hydrogen?
The IUPAC name of 3-[9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole;molecular hydrogen (CID 157083627) is 3-[9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole;molecular hydrogen.
What is the SMILES notation for 3-[9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole;molecular hydrogen?
The canonical SMILES for 3-[9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole;molecular hydrogen is [C-]#[N+]c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)n2)cc1.[H][H].
What is the InChIKey of 3-[9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole;molecular hydrogen?
The InChIKey is ADVKSNLMQPXMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5.H2/c1-48-35-24-20-32(21-25-35)42-30-41(31-12-4-2-5-13-31)49-47(50-42)52-44-19-11-9-17-38(44)40-29-34(23-27-46(40)52)33-22-26-45-39(28-33)37-16-8-10-18-43(37)51(45)36-14-6-3-7-15-36;/h2-30H;1H.
What are the key properties of 3-[9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole;molecular hydrogen?
3-[9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole;molecular hydrogen has a molecular weight of 665.80 g/mol, XLogP of 12.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole;molecular hydrogen is sourced from PubChem (CID 157083627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).