8-[4-(4-isocyanophenyl)phenyl]-6-(10-phenylphenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole

C44H29N3 — CID 155764162

IUPAC8-[4-(4-isocyanophenyl)phenyl]-6-(10-phenylphenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3cc(-c4c(-c5ccccc5)c5ccccc5c5ccccc45)c4c(c3)N3C=CC=CC3N4)cc2)cc1
InChIInChI=1S/C44H29N3/c1-45-34-24-22-30(23-25-34)29-18-20-31(21-19-29)33-27-39(44-40(28-33)47-26-10-9-17-41(47)46-44)43-38-16-8-6-14-36(38)35-13-5-7-15-37(35)42(43)32-11-3-2-4-12-32/h2-28,41,46H
InChIKeyYCVDATHLKKDEPO-UHFFFAOYSA-N
MW599.74 g/mol
LogP11.85
Rot. Bonds4

About 8-[4-(4-isocyanophenyl)phenyl]-6-(10-phenylphenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole

8-[4-(4-isocyanophenyl)phenyl]-6-(10-phenylphenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole (PubChem CID 155764162) has the molecular formula C44H29N3 and a molecular weight of 599.74 g/mol. Its IUPAC name is 8-[4-(4-isocyanophenyl)phenyl]-6-(10-phenylphenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole.

Molecular Properties

Compound Name8-[4-(4-isocyanophenyl)phenyl]-6-(10-phenylphenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole
PubChem CID155764162
Molecular FormulaC44H29N3
Molecular Weight599.74 g/mol
Exact Mass599.24
IUPAC Name8-[4-(4-isocyanophenyl)phenyl]-6-(10-phenylphenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3cc(-c4c(-c5ccccc5)c5ccccc5c5ccccc45)c4c(c3)N3C=CC=CC3N4)cc2)cc1
InChIInChI=1S/C44H29N3/c1-45-34-24-22-30(23-25-34)29-18-20-31(21-19-29)33-27-39(44-40(28-33)47-26-10-9-17-41(47)46-44)43-38-16-8-6-14-36(38)35-13-5-7-15-37(35)42(43)32-11-3-2-4-12-32/h2-28,41,46H
InChIKeyYCVDATHLKKDEPO-UHFFFAOYSA-N
XLogP11.85
TPSA19.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.74
LogP ≤ 511.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

6,8-bis(9,9'-spirobi[fluorene]-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(phenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(triphenylen-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole
CID 160659292
8-phenyl-2-(10-phenylanthracen-9-yl)-6-(3-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole
CID 155469173
2-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-3-phenyl-1,8a-dihydroimidazo[1,2-a]pyridine
CID 118438397
9-[4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
CID 167336176
10-[4-[2,6-bis(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,16,18-nonaene
CID 139543750
9-[2-(4-carbazol-9-ylphenyl)-6-isocyano-4-phenylphenyl]-3-isocyanocarbazole
CID 140822457
4-[1-(4-isocyanophenyl)carbazol-9-yl]-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione
CID 158897469
2-[3-[12-[3-(4-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164766402
9-[3-(2-carbazol-9-ylphenyl)-5-phenylphenyl]-3-isocyanocarbazole
CID 167403954
8-[10-(4-isocyanophenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine
CID 123166105
11-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]-5-N,5-N,17-N,17-N,8,14-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine
CID 169027307
2-[4-[10-[10-[4-(1,8a-dihydroimidazo[1,2-a]pyridin-2-yl)phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]-6-phenyl-1,8a-dihydroimidazo[1,2-a]pyridine;2-[4-[10-[10-[4-(1,8a-dihydroimidazo[1,2-a]pyridin-2-yl)phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]-7-phenyl-1,8a-dihydroimidazo[1,2-a]pyridine;2-[4-[10-[4-[10-[4-(1,8a-dihydroimidazo[1,2-a]pyridin-2-yl)phenyl]anthracen-9-yl]phenyl]anthracen-9-yl]phenyl]-1,8a-dihydroimidazo[1,2-a]pyridine;3-phenyl-2-[4-[10-[4-[10-[4-(3-phenyl-1,8a-dihydroimidazo[1,2-a]pyridin-2-yl)phenyl]anthracen-9-yl]phenyl]anthracen-9-yl]phenyl]-1,8a-dihydroimidazo[1,2-a]pyridine
CID 159078779

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-isocyanophenyl)phenyl]-6-(10-phenylphenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole?
The IUPAC name of 8-[4-(4-isocyanophenyl)phenyl]-6-(10-phenylphenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole (CID 155764162) is 8-[4-(4-isocyanophenyl)phenyl]-6-(10-phenylphenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole.
What is the SMILES notation for 8-[4-(4-isocyanophenyl)phenyl]-6-(10-phenylphenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole?
The canonical SMILES for 8-[4-(4-isocyanophenyl)phenyl]-6-(10-phenylphenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole is [C-]#[N+]c1ccc(-c2ccc(-c3cc(-c4c(-c5ccccc5)c5ccccc5c5ccccc45)c4c(c3)N3C=CC=CC3N4)cc2)cc1.
What is the InChIKey of 8-[4-(4-isocyanophenyl)phenyl]-6-(10-phenylphenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole?
The InChIKey is YCVDATHLKKDEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3/c1-45-34-24-22-30(23-25-34)29-18-20-31(21-19-29)33-27-39(44-40(28-33)47-26-10-9-17-41(47)46-44)43-38-16-8-6-14-36(38)35-13-5-7-15-37(35)42(43)32-11-3-2-4-12-32/h2-28,41,46H.
What are the key properties of 8-[4-(4-isocyanophenyl)phenyl]-6-(10-phenylphenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole?
8-[4-(4-isocyanophenyl)phenyl]-6-(10-phenylphenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole has a molecular weight of 599.74 g/mol, XLogP of 11.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-isocyanophenyl)phenyl]-6-(10-phenylphenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole is sourced from PubChem (CID 155764162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).