2-(4-chrysen-6-ylphenyl)-8-isocyanodibenzothiophene

C37H21NS — CID 123585480

IUPAC2-(4-chrysen-6-ylphenyl)-8-isocyanodibenzothiophene
SMILES[C-]#[N+]c1ccc2sc3ccc(-c4ccc(-c5cc6c7ccccc7ccc6c6ccccc56)cc4)cc3c2c1
InChIInChI=1S/C37H21NS/c1-38-27-16-19-37-35(21-27)34-20-26(15-18-36(34)39-37)23-10-12-25(13-11-23)32-22-33-28-7-3-2-6-24(28)14-17-31(33)29-8-4-5-9-30(29)32/h2-22H
InChIKeyNFHVOIWVCQZFSC-UHFFFAOYSA-N
MW511.65 g/mol
LogP11.40
Rot. Bonds2

About 2-(4-chrysen-6-ylphenyl)-8-isocyanodibenzothiophene

2-(4-chrysen-6-ylphenyl)-8-isocyanodibenzothiophene (PubChem CID 123585480) has the molecular formula C37H21NS and a molecular weight of 511.65 g/mol. Its IUPAC name is 2-(4-chrysen-6-ylphenyl)-8-isocyanodibenzothiophene.

Molecular Properties

Compound Name2-(4-chrysen-6-ylphenyl)-8-isocyanodibenzothiophene
PubChem CID123585480
Molecular FormulaC37H21NS
Molecular Weight511.65 g/mol
Exact Mass511.14
IUPAC Name2-(4-chrysen-6-ylphenyl)-8-isocyanodibenzothiophene
SMILES[C-]#[N+]c1ccc2sc3ccc(-c4ccc(-c5cc6c7ccccc7ccc6c6ccccc56)cc4)cc3c2c1
InChIInChI=1S/C37H21NS/c1-38-27-16-19-37-35(21-27)34-20-26(15-18-36(34)39-37)23-10-12-25(13-11-23)32-22-33-28-7-3-2-6-24(28)14-17-31(33)29-8-4-5-9-30(29)32/h2-22H
InChIKeyNFHVOIWVCQZFSC-UHFFFAOYSA-N
XLogP11.40
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 511.40
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

2-[12-(8-isocyanodibenzothiophen-2-yl)chrysen-6-yl]-6-phenylpyridine
CID 123593386
3-chrysen-6-yl-6-isocyano-9-phenylcarbazole
CID 123975306
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
2-phenyl-8-[7-(8-phenyldibenzothiophen-2-yl)triphenylen-2-yl]dibenzothiophene
CID 144568506
3-isocyano-6-[4-(12-naphthalen-1-ylchrysen-6-yl)phenyl]-9-phenylcarbazole
CID 158711689
2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]dibenzothiophene
CID 59629408
19-isocyano-14-phenanthren-9-yl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
CID 123735069
2-(3-benzo[c]phenanthren-6-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene
CID 121287495
5-(9-naphthalen-2-ylchrysen-3-yl)naphtho[1,2-b][1]benzothiole;5-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]naphtho[1,2-b][1]benzothiole;5-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzothiole;5-[4-(3-triphenylen-2-ylphenyl)phenyl]naphtho[1,2-b][1]benzothiole;5-[4-(4-triphenylen-2-ylphenyl)phenyl]naphtho[1,2-b][1]benzothiole
CID 159374345
2-[4-(1-methylnaphthalen-2-yl)phenyl]dibenzothiophene
CID 135245249
2-[6,12-di(phenanthren-2-yl)chrysen-2-yl]-6,12-diphenylchrysene
CID 58501184
7-bromo-2-(9-phenylphenanthren-2-yl)dibenzothiophene
CID 130452327

Frequently Asked Questions

What is the IUPAC name of 2-(4-chrysen-6-ylphenyl)-8-isocyanodibenzothiophene?
The IUPAC name of 2-(4-chrysen-6-ylphenyl)-8-isocyanodibenzothiophene (CID 123585480) is 2-(4-chrysen-6-ylphenyl)-8-isocyanodibenzothiophene.
What is the SMILES notation for 2-(4-chrysen-6-ylphenyl)-8-isocyanodibenzothiophene?
The canonical SMILES for 2-(4-chrysen-6-ylphenyl)-8-isocyanodibenzothiophene is [C-]#[N+]c1ccc2sc3ccc(-c4ccc(-c5cc6c7ccccc7ccc6c6ccccc56)cc4)cc3c2c1.
What is the InChIKey of 2-(4-chrysen-6-ylphenyl)-8-isocyanodibenzothiophene?
The InChIKey is NFHVOIWVCQZFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21NS/c1-38-27-16-19-37-35(21-27)34-20-26(15-18-36(34)39-37)23-10-12-25(13-11-23)32-22-33-28-7-3-2-6-24(28)14-17-31(33)29-8-4-5-9-30(29)32/h2-22H.
What are the key properties of 2-(4-chrysen-6-ylphenyl)-8-isocyanodibenzothiophene?
2-(4-chrysen-6-ylphenyl)-8-isocyanodibenzothiophene has a molecular weight of 511.65 g/mol, XLogP of 11.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chrysen-6-ylphenyl)-8-isocyanodibenzothiophene is sourced from PubChem (CID 123585480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).