3-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole

C105H63N9 — CID 158734297

IUPAC3-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3cc4c5ccccc5c(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4c4ccccc34)ccc1n2-c1ccccc1.[C-]#[N+]c1ccc2c(c1)c1cc(-c3cc4c5ccccc5c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4ccccc34)ccc1n2-c1ccccc1
InChIInChI=1S/C53H32N4.C52H31N5/c1-54-37-26-28-52-47(30-37)46-29-36(25-27-51(46)57(52)38-19-9-4-10-20-38)43-31-44-41-23-13-14-24-42(41)48(32-45(44)40-22-12-11-21-39(40)43)53-55-49(34-15-5-2-6-16-34)33-50(56-53)35-17-7-3-8-18-35;1-53-36-26-28-49-46(30-36)45-29-35(25-27-48(45)57(49)37-19-9-4-10-20-37)42-31-43-40-23-13-14-24-41(40)47(32-44(43)39-22-12-11-21-38(39)42)52-55-50(33-15-5-2-6-16-33)54-51(56-52)34-17-7-3-8-18-34/h2-33H;2-32H
InChIKeyILMCXMPPSNNOLH-UHFFFAOYSA-N
MW1450.72 g/mol
LogP27.90
Rot. Bonds10

About 3-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole

3-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole (PubChem CID 158734297) has the molecular formula C105H63N9 and a molecular weight of 1450.72 g/mol. Its IUPAC name is 3-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole.

Molecular Properties

Compound Name3-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole
PubChem CID158734297
Molecular FormulaC105H63N9
Molecular Weight1450.72 g/mol
Exact Mass1449.52
IUPAC Name3-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3cc4c5ccccc5c(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4c4ccccc34)ccc1n2-c1ccccc1.[C-]#[N+]c1ccc2c(c1)c1cc(-c3cc4c5ccccc5c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4ccccc34)ccc1n2-c1ccccc1
InChIInChI=1S/C53H32N4.C52H31N5/c1-54-37-26-28-52-47(30-37)46-29-36(25-27-51(46)57(52)38-19-9-4-10-20-38)43-31-44-41-23-13-14-24-42(41)48(32-45(44)40-22-12-11-21-39(40)43)53-55-49(34-15-5-2-6-16-34)33-50(56-53)35-17-7-3-8-18-35;1-53-36-26-28-49-46(30-36)45-29-35(25-27-48(45)57(49)37-19-9-4-10-20-37)42-31-43-40-23-13-14-24-41(40)47(32-44(43)39-22-12-11-21-38(39)42)52-55-50(33-15-5-2-6-16-33)54-51(56-52)34-17-7-3-8-18-34/h2-33H;2-32H
InChIKeyILMCXMPPSNNOLH-UHFFFAOYSA-N
XLogP27.90
TPSA83.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001450.72
LogP ≤ 527.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole with MolForge

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Related Compounds

3-(4-chrysen-6-ylphenyl)-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole
CID 158623914
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-9-phenylcarbazole
CID 123235900
3-chrysen-6-yl-6-isocyano-9-phenylcarbazole
CID 123975306
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 134598259
3-(4,6-diphenylpyrimidin-2-yl)-9-phenyl-2-(9-phenylcarbazol-3-yl)carbazole
CID 90348761
3,6-diisocyano-9-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 140725187
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
3-[9-[4-(4-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole;molecular hydrogen
CID 157083627
3-isocyano-6-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-9-phenylcarbazole
CID 158711689
3-[10-(2,6-diphenylpyrimidin-4-yl)triphenylen-1-yl]-9-phenylcarbazole
CID 138599940
2-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile
CID 158449552
3-[4-[6-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 58527032

Frequently Asked Questions

What is the IUPAC name of 3-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole?
The IUPAC name of 3-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole (CID 158734297) is 3-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole.
What is the SMILES notation for 3-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole?
The canonical SMILES for 3-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole is [C-]#[N+]c1ccc2c(c1)c1cc(-c3cc4c5ccccc5c(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4c4ccccc34)ccc1n2-c1ccccc1.[C-]#[N+]c1ccc2c(c1)c1cc(-c3cc4c5ccccc5c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4ccccc34)ccc1n2-c1ccccc1.
What is the InChIKey of 3-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole?
The InChIKey is ILMCXMPPSNNOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4.C52H31N5/c1-54-37-26-28-52-47(30-37)46-29-36(25-27-51(46)57(52)38-19-9-4-10-20-38)43-31-44-41-23-13-14-24-42(41)48(32-45(44)40-22-12-11-21-39(40)43)53-55-49(34-15-5-2-6-16-34)33-50(56-53)35-17-7-3-8-18-35;1-53-36-26-28-49-46(30-36)45-29-35(25-27-48(45)57(49)37-19-9-4-10-20-37)42-31-43-40-23-13-14-24-41(40)47(32-44(43)39-22-12-11-21-38(39)42)52-55-50(33-15-5-2-6-16-33)54-51(56-52)34-17-7-3-8-18-34/h2-33H;2-32H.
What are the key properties of 3-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole?
3-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole has a molecular weight of 1450.72 g/mol, XLogP of 27.90, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[12-(4,6-diphenylpyrimidin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole is sourced from PubChem (CID 158734297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).