2-[4-[3-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)phenyl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole

C57H40N2 — CID 146413990

IUPAC2-[4-[3-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)phenyl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole
SMILESc1ccc(N2c3ccccc3NC2c2ccc(-c3cccc(C4(c5ccccc5)c5ccccc5C5(c6ccccc6)c6ccccc6-c6cccc4c65)c3)cc2)cc1
InChIInChI=1S/C57H40N2/c1-4-19-42(20-5-1)56(49-29-12-13-30-50(49)57(43-21-6-2-7-22-43)48-28-11-10-26-46(48)47-27-17-31-51(56)54(47)57)44-23-16-18-41(38-44)39-34-36-40(37-35-39)55-58-52-32-14-15-33-53(52)59(55)45-24-8-3-9-25-45/h1-38,55,58H
InChIKeyYCSDPSHPDRKFQF-UHFFFAOYSA-N
MW752.96 g/mol
LogP13.68
Rot. Bonds6

About 2-[4-[3-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)phenyl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole

2-[4-[3-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)phenyl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole (PubChem CID 146413990) has the molecular formula C57H40N2 and a molecular weight of 752.96 g/mol. Its IUPAC name is 2-[4-[3-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)phenyl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole.

Molecular Properties

Compound Name2-[4-[3-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)phenyl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole
PubChem CID146413990
Molecular FormulaC57H40N2
Molecular Weight752.96 g/mol
Exact Mass752.32
IUPAC Name2-[4-[3-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)phenyl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole
SMILESc1ccc(N2c3ccccc3NC2c2ccc(-c3cccc(C4(c5ccccc5)c5ccccc5C5(c6ccccc6)c6ccccc6-c6cccc4c65)c3)cc2)cc1
InChIInChI=1S/C57H40N2/c1-4-19-42(20-5-1)56(49-29-12-13-30-50(49)57(43-21-6-2-7-22-43)48-28-11-10-26-46(48)47-27-17-31-51(56)54(47)57)44-23-16-18-41(38-44)39-34-36-40(37-35-39)55-58-52-32-14-15-33-53(52)59(55)45-24-8-3-9-25-45/h1-38,55,58H
InChIKeyYCSDPSHPDRKFQF-UHFFFAOYSA-N
XLogP13.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.96
LogP ≤ 513.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[4-[3-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)phenyl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole with MolForge

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Related Compounds

2-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]-3-phenyl-1,2-dihydrobenzimidazole
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3-[4-(3-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-1,2-dihydrobenzimidazole
CID 130241480
9,9-bis[3-(3-phenylphenyl)phenyl]fluorene
CID 140873482
3-phenyl-2-[3-[6-phenyl-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-1,2-dihydrobenzimidazole
CID 170061747
1-phenyl-2-(4-phenylphenyl)-2,3-dihydroquinazolin-4-one
CID 11538084
2,7,9,9-tetraphenyl-10-(9,9'-spirobi[fluorene]-1-yl)acridine
CID 168750131
8-[4-[3-[(13S)-1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl]phenyl]phenyl]quinoline
CID 145303095
15-(6-naphthalen-2-ylnaphthalen-2-yl)spiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene]
CID 129262709
9,9-diphenyl-2-[3-(3-phenylphenyl)phenyl]fluorene
CID 154591168
3,9,9-triphenylfluorene
CID 140844354
2-[3-(9-phenylfluoren-9-yl)phenyl]triphenylene
CID 123153262
2'-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12-hexaene-8,9'-fluorene]
CID 129262654

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)phenyl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole?
The IUPAC name of 2-[4-[3-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)phenyl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole (CID 146413990) is 2-[4-[3-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)phenyl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole.
What is the SMILES notation for 2-[4-[3-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)phenyl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole?
The canonical SMILES for 2-[4-[3-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)phenyl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole is c1ccc(N2c3ccccc3NC2c2ccc(-c3cccc(C4(c5ccccc5)c5ccccc5C5(c6ccccc6)c6ccccc6-c6cccc4c65)c3)cc2)cc1.
What is the InChIKey of 2-[4-[3-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)phenyl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole?
The InChIKey is YCSDPSHPDRKFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N2/c1-4-19-42(20-5-1)56(49-29-12-13-30-50(49)57(43-21-6-2-7-22-43)48-28-11-10-26-46(48)47-27-17-31-51(56)54(47)57)44-23-16-18-41(38-44)39-34-36-40(37-35-39)55-58-52-32-14-15-33-53(52)59(55)45-24-8-3-9-25-45/h1-38,55,58H.
What are the key properties of 2-[4-[3-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)phenyl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole?
2-[4-[3-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)phenyl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole has a molecular weight of 752.96 g/mol, XLogP of 13.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)phenyl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole is sourced from PubChem (CID 146413990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).