1-phenyl-2-[4-(12,12,22,22-tetraphenyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)phenyl]-3a,7a-dihydrobenzimidazole

C67H46N2 — CID 71137494

IUPAC1-phenyl-2-[4-(12,12,22,22-tetraphenyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)phenyl]-3a,7a-dihydrobenzimidazole
SMILESC1=CC2N=C(c3ccc(-c4cc5c(c6ccccc46)-c4cc6c(cc4C5(c4ccccc4)c4ccccc4)-c4ccccc4C6(c4ccccc4)c4ccccc4)cc3)N(c3ccccc3)C2C=C1
InChIInChI=1S/C67H46N2/c1-6-22-47(23-7-1)66(48-24-8-2-9-25-48)58-35-19-18-33-53(58)56-43-60-57(44-59(56)66)64-54-34-17-16-32-52(54)55(42-61(64)67(60,49-26-10-3-11-27-49)50-28-12-4-13-29-50)45-38-40-46(41-39-45)65-68-62-36-20-21-37-63(62)69(65)51-30-14-5-15-31-51/h1-44,62-63H
InChIKeyOJKIEPBXIPEPLC-UHFFFAOYSA-N
MW879.12 g/mol
LogP15.36
Rot. Bonds7

About 1-phenyl-2-[4-(12,12,22,22-tetraphenyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)phenyl]-3a,7a-dihydrobenzimidazole

1-phenyl-2-[4-(12,12,22,22-tetraphenyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)phenyl]-3a,7a-dihydrobenzimidazole (PubChem CID 71137494) has the molecular formula C67H46N2 and a molecular weight of 879.12 g/mol. Its IUPAC name is 1-phenyl-2-[4-(12,12,22,22-tetraphenyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)phenyl]-3a,7a-dihydrobenzimidazole.

Molecular Properties

Compound Name1-phenyl-2-[4-(12,12,22,22-tetraphenyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)phenyl]-3a,7a-dihydrobenzimidazole
PubChem CID71137494
Molecular FormulaC67H46N2
Molecular Weight879.12 g/mol
Exact Mass878.37
IUPAC Name1-phenyl-2-[4-(12,12,22,22-tetraphenyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)phenyl]-3a,7a-dihydrobenzimidazole
SMILESC1=CC2N=C(c3ccc(-c4cc5c(c6ccccc46)-c4cc6c(cc4C5(c4ccccc4)c4ccccc4)-c4ccccc4C6(c4ccccc4)c4ccccc4)cc3)N(c3ccccc3)C2C=C1
InChIInChI=1S/C67H46N2/c1-6-22-47(23-7-1)66(48-24-8-2-9-25-48)58-35-19-18-33-53(58)56-43-60-57(44-59(56)66)64-54-34-17-16-32-52(54)55(42-61(64)67(60,49-26-10-3-11-27-49)50-28-12-4-13-29-50)45-38-40-46(41-39-45)65-68-62-36-20-21-37-63(62)69(65)51-30-14-5-15-31-51/h1-44,62-63H
InChIKeyOJKIEPBXIPEPLC-UHFFFAOYSA-N
XLogP15.36
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.12
LogP ≤ 515.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-phenyl-2-[4-(12,12,22,22-tetraphenyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)phenyl]-3a,7a-dihydrobenzimidazole with MolForge

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Related Compounds

10-[4-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 90246685
7,7-diphenyl-5,9-bis[4-[3-(3-phenylphenyl)phenyl]phenyl]benzo[c]fluorene
CID 59755297
5-(10-naphthalen-2-ylanthracen-9-yl)-7,7-diphenylbenzo[c]fluorene
CID 166034549
9-(9,9-diphenylfluoren-2-yl)-10-(4-phenylphenyl)anthracene
CID 140792270
2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;2-[4-[2,6-diphenyl-10-[4-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole;2-[4-[2-naphthalen-2-yl-10-[4-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole;1-phenyl-2-[4-[2-phenyl-10-[4-(1-phenyl-3a,7a-dihydrobenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 164962129
7,7-diphenyl-5-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]benzo[c]fluorene
CID 158070567
5-(4-naphthalen-2-ylnaphthalen-1-yl)-7,7-diphenylbenzo[c]fluorene
CID 166034342
2,4-diphenyl-6-[4-(2,9,9-triphenylfluoren-3-yl)phenyl]-1,3,5-triazine
CID 137413879
5-[4-(4-carbazol-9-ylphenyl)phenyl]-11,11-diphenylindeno[1,2-b]carbazole
CID 168783626
2-[4-(3-naphthalen-1-yl-9,9-diphenylfluoren-2-yl)phenyl]-1-phenylbenzimidazole
CID 142453614
7,7-diphenyl-5,9-bis[3-(3-phenylphenyl)phenyl]benzo[c]fluorene
CID 59755365
11,11-diphenyl-5-[3-(10-tetraphenylen-2-ylanthracen-9-yl)phenyl]indeno[1,2-b]carbazole
CID 138553243

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[4-(12,12,22,22-tetraphenyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)phenyl]-3a,7a-dihydrobenzimidazole?
The IUPAC name of 1-phenyl-2-[4-(12,12,22,22-tetraphenyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)phenyl]-3a,7a-dihydrobenzimidazole (CID 71137494) is 1-phenyl-2-[4-(12,12,22,22-tetraphenyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)phenyl]-3a,7a-dihydrobenzimidazole.
What is the SMILES notation for 1-phenyl-2-[4-(12,12,22,22-tetraphenyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)phenyl]-3a,7a-dihydrobenzimidazole?
The canonical SMILES for 1-phenyl-2-[4-(12,12,22,22-tetraphenyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)phenyl]-3a,7a-dihydrobenzimidazole is C1=CC2N=C(c3ccc(-c4cc5c(c6ccccc46)-c4cc6c(cc4C5(c4ccccc4)c4ccccc4)-c4ccccc4C6(c4ccccc4)c4ccccc4)cc3)N(c3ccccc3)C2C=C1.
What is the InChIKey of 1-phenyl-2-[4-(12,12,22,22-tetraphenyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)phenyl]-3a,7a-dihydrobenzimidazole?
The InChIKey is OJKIEPBXIPEPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H46N2/c1-6-22-47(23-7-1)66(48-24-8-2-9-25-48)58-35-19-18-33-53(58)56-43-60-57(44-59(56)66)64-54-34-17-16-32-52(54)55(42-61(64)67(60,49-26-10-3-11-27-49)50-28-12-4-13-29-50)45-38-40-46(41-39-45)65-68-62-36-20-21-37-63(62)69(65)51-30-14-5-15-31-51/h1-44,62-63H.
What are the key properties of 1-phenyl-2-[4-(12,12,22,22-tetraphenyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)phenyl]-3a,7a-dihydrobenzimidazole?
1-phenyl-2-[4-(12,12,22,22-tetraphenyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)phenyl]-3a,7a-dihydrobenzimidazole has a molecular weight of 879.12 g/mol, XLogP of 15.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[4-(12,12,22,22-tetraphenyl-9-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaenyl)phenyl]-3a,7a-dihydrobenzimidazole is sourced from PubChem (CID 71137494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).