3-chrysen-6-yl-6-isocyano-9-phenylcarbazole

C37H22N2 — CID 123975306

IUPAC3-chrysen-6-yl-6-isocyano-9-phenylcarbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3cc4c5ccccc5ccc4c4ccccc34)ccc1n2-c1ccccc1
InChIInChI=1S/C37H22N2/c1-38-26-17-20-37-35(22-26)34-21-25(16-19-36(34)39(37)27-10-3-2-4-11-27)32-23-33-28-12-6-5-9-24(28)15-18-31(33)29-13-7-8-14-30(29)32/h2-23H
InChIKeyHCSZIIBXJTUILU-UHFFFAOYSA-N
MW494.60 g/mol
LogP10.46
Rot. Bonds2

About 3-chrysen-6-yl-6-isocyano-9-phenylcarbazole

3-chrysen-6-yl-6-isocyano-9-phenylcarbazole (PubChem CID 123975306) has the molecular formula C37H22N2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 3-chrysen-6-yl-6-isocyano-9-phenylcarbazole.

Molecular Properties

Compound Name3-chrysen-6-yl-6-isocyano-9-phenylcarbazole
PubChem CID123975306
Molecular FormulaC37H22N2
Molecular Weight494.60 g/mol
Exact Mass494.18
IUPAC Name3-chrysen-6-yl-6-isocyano-9-phenylcarbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3cc4c5ccccc5ccc4c4ccccc34)ccc1n2-c1ccccc1
InChIInChI=1S/C37H22N2/c1-38-26-17-20-37-35(22-26)34-21-25(16-19-36(34)39(37)27-10-3-2-4-11-27)32-23-33-28-12-6-5-9-24(28)15-18-31(33)29-13-7-8-14-30(29)32/h2-23H
InChIKeyHCSZIIBXJTUILU-UHFFFAOYSA-N
XLogP10.46
TPSA9.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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-isocyano-6-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-9-phenylcarbazole
CID 158711689
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
2-(4-chrysen-6-ylphenyl)-9-phenyl-6-(21-phenyl-10-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl)carbazole
CID 137458851
3-isocyano-6-(3-naphthalen-1-yl-10-pyridin-2-ylanthracen-9-yl)-9-phenylcarbazole
CID 123209829
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-9-phenylcarbazole
CID 123235900
2-[9-(4-isocyanophenyl)carbazol-3-yl]-9-phenylcarbazole
CID 123269326
2-(9-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)-9-phenylcarbazole
CID 121287520
2-(4-chrysen-6-ylphenyl)-8-isocyanodibenzothiophene
CID 123585480
3-[9-(4-isocyanophenyl)carbazol-3-yl]-9-(9-phenylcarbazol-3-yl)carbazole
CID 140708240
6-(6-isocyano-9-phenylcarbazol-3-yl)quinolino[3,2-c]quinoline
CID 153412601
2-phenanthren-9-yl-7-(4-phenylphenyl)benzo[c]carbazole
CID 130351286

Frequently Asked Questions

What is the IUPAC name of 3-chrysen-6-yl-6-isocyano-9-phenylcarbazole?
The IUPAC name of 3-chrysen-6-yl-6-isocyano-9-phenylcarbazole (CID 123975306) is 3-chrysen-6-yl-6-isocyano-9-phenylcarbazole.
What is the SMILES notation for 3-chrysen-6-yl-6-isocyano-9-phenylcarbazole?
The canonical SMILES for 3-chrysen-6-yl-6-isocyano-9-phenylcarbazole is [C-]#[N+]c1ccc2c(c1)c1cc(-c3cc4c5ccccc5ccc4c4ccccc34)ccc1n2-c1ccccc1.
What is the InChIKey of 3-chrysen-6-yl-6-isocyano-9-phenylcarbazole?
The InChIKey is HCSZIIBXJTUILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N2/c1-38-26-17-20-37-35(22-26)34-21-25(16-19-36(34)39(37)27-10-3-2-4-11-27)32-23-33-28-12-6-5-9-24(28)15-18-31(33)29-13-7-8-14-30(29)32/h2-23H.
What are the key properties of 3-chrysen-6-yl-6-isocyano-9-phenylcarbazole?
3-chrysen-6-yl-6-isocyano-9-phenylcarbazole has a molecular weight of 494.60 g/mol, XLogP of 10.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chrysen-6-yl-6-isocyano-9-phenylcarbazole is sourced from PubChem (CID 123975306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).