2-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1H-benzimidazole

C27H18N2 — CID 168554502

IUPAC2-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1H-benzimidazole
SMILESc1ccc2c(c1)C1c3ccccc3C2c2cc(-c3nc4ccccc4[nH]3)ccc21
InChIInChI=1S/C27H18N2/c1-3-9-19-17(7-1)25-18-8-2-4-10-20(18)26(19)22-15-16(13-14-21(22)25)27-28-23-11-5-6-12-24(23)29-27/h1-15,25-26H,(H,28,29)
InChIKeyOQRBVRJCGLSCQG-UHFFFAOYSA-N
MW370.46 g/mol
LogP6.22
Rot. Bonds1

About 2-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1H-benzimidazole

2-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1H-benzimidazole (PubChem CID 168554502) has the molecular formula C27H18N2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 2-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1H-benzimidazole
PubChem CID168554502
Molecular FormulaC27H18N2
Molecular Weight370.46 g/mol
Exact Mass370.15
IUPAC Name2-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1H-benzimidazole
SMILESc1ccc2c(c1)C1c3ccccc3C2c2cc(-c3nc4ccccc4[nH]3)ccc21
InChIInChI=1S/C27H18N2/c1-3-9-19-17(7-1)25-18-8-2-4-10-20(18)26(19)22-15-16(13-14-21(22)25)27-28-23-11-5-6-12-24(23)29-27/h1-15,25-26H,(H,28,29)
InChIKeyOQRBVRJCGLSCQG-UHFFFAOYSA-N
XLogP6.22
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.46
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1H-benzimidazole with MolForge

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Related Compounds

2-[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-1H-benzimidazole
CID 12522580
2-[4-[3,5-bis[4-(1H-benzimidazol-2-yl)phenyl]phenyl]phenyl]-1H-benzimidazole
CID 102200427
4-[6-(1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine
CID 59071986
azane;2-phenyl-1H-benzimidazole
CID 172858780
2-phenyl-1H-benzimidazole;hydrobromide
CID 160835464
2-phenyl-1H-benzimidazole;zinc
CID 174639851
2-(3-bromophenyl)-1H-benzimidazole;ethane
CID 143816010
2-(6-bromonaphthalen-2-yl)-1H-benzimidazole
CID 115354152
4-(1H-benzimidazol-2-yl)benzamide
CID 56736972
2-(3-phenoxyphenyl)-1H-benzimidazole
CID 1042921
2-(3-methylsulfanylphenyl)-1H-benzimidazole
CID 168553583
5-(1H-benzimidazol-2-yl)-2H-benzotriazole;molecular hydrogen
CID 145194821

Frequently Asked Questions

What is the IUPAC name of 2-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1H-benzimidazole?
The IUPAC name of 2-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1H-benzimidazole (CID 168554502) is 2-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1H-benzimidazole.
What is the SMILES notation for 2-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1H-benzimidazole?
The canonical SMILES for 2-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1H-benzimidazole is c1ccc2c(c1)C1c3ccccc3C2c2cc(-c3nc4ccccc4[nH]3)ccc21.
What is the InChIKey of 2-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1H-benzimidazole?
The InChIKey is OQRBVRJCGLSCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2/c1-3-9-19-17(7-1)25-18-8-2-4-10-20(18)26(19)22-15-16(13-14-21(22)25)27-28-23-11-5-6-12-24(23)29-27/h1-15,25-26H,(H,28,29).
What are the key properties of 2-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1H-benzimidazole?
2-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1H-benzimidazole has a molecular weight of 370.46 g/mol, XLogP of 6.22, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1H-benzimidazole is sourced from PubChem (CID 168554502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).