28-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene

C45H29N3O — CID 145370613

IUPAC28-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
SMILESc1ccc(N2c3ccccc3NC2c2ccc(-n3c4c5ccccc5ccc4c4ccc5c6ccc7ccccc7c6oc5c43)cc2)cc1
InChIInChI=1S/C45H29N3O/c1-2-12-31(13-3-1)47-40-17-9-8-16-39(40)46-45(47)30-18-22-32(23-19-30)48-41-33-14-6-4-10-28(33)20-24-35(41)36-26-27-38-37-25-21-29-11-5-7-15-34(29)43(37)49-44(38)42(36)48/h1-27,45-46H
InChIKeyAQAPZZHBWMIYPF-UHFFFAOYSA-N
MW627.75 g/mol
LogP12.25
Rot. Bonds3

About 28-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene

28-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene (PubChem CID 145370613) has the molecular formula C45H29N3O and a molecular weight of 627.75 g/mol. Its IUPAC name is 28-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name28-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
PubChem CID145370613
Molecular FormulaC45H29N3O
Molecular Weight627.75 g/mol
Exact Mass627.23
IUPAC Name28-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
SMILESc1ccc(N2c3ccccc3NC2c2ccc(-n3c4c5ccccc5ccc4c4ccc5c6ccc7ccccc7c6oc5c43)cc2)cc1
InChIInChI=1S/C45H29N3O/c1-2-12-31(13-3-1)47-40-17-9-8-16-39(40)46-45(47)30-18-22-32(23-19-30)48-41-33-14-6-4-10-28(33)20-24-35(41)36-26-27-38-37-25-21-29-11-5-7-15-34(29)43(37)49-44(38)42(36)48/h1-27,45-46H
InChIKeyAQAPZZHBWMIYPF-UHFFFAOYSA-N
XLogP12.25
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.75
LogP ≤ 512.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 28-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene with MolForge

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Related Compounds

3-[4-[9,10-bis(naphtho[1,2-b][1]benzofuran-8-yl)anthracen-2-yl]phenyl]-2-phenyl-1,2-dihydrobenzimidazole;5-[9,10-bis(naphtho[1,2-b][1]benzofuran-8-yl)anthracen-2-yl]-2-pyridin-2-ylpyridine
CID 159543266
14-[3-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129124564
10-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]furo[3,2-a]carbazole;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]furo[3,2-a]carbazole;10-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]furo[3,2-a]carbazole;10-(6-phenyl-2-pyridinyl)furo[3,2-a]carbazole
CID 159082179
2-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]-3-phenyl-1,2-dihydrobenzimidazole
CID 143828963
4-naphthalen-2-yl-2-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-1,2-dihydroquinazoline
CID 145202401
5-phenyl-11-[9-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]dibenzofuran-4-yl]indolo[3,2-b]carbazole
CID 146334027
8-[4-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 146325618
3,6-diphenyl-9-[9-[4-(2-phenyl-2,3-dihydrobenzimidazol-1-yl)phenyl]dibenzofuran-4-yl]carbazole
CID 146337785
1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]benzimidazole
CID 70920417
2-(4-cyclohexa-2,4-dien-1-ylphenyl)-3-phenyl-1,2-dihydrobenzimidazole;ethane
CID 143688496
N-phenyl-N-[4-[5-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-1H-imidazol-2-yl]phenyl]naphthalen-1-amine
CID 123506099
3-[4-(3-fluoranthen-3-ylphenyl)phenyl]-2-phenyl-1,2-dihydrobenzimidazole
CID 130241480

Frequently Asked Questions

What is the IUPAC name of 28-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The IUPAC name of 28-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene (CID 145370613) is 28-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene.
What is the SMILES notation for 28-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The canonical SMILES for 28-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene is c1ccc(N2c3ccccc3NC2c2ccc(-n3c4c5ccccc5ccc4c4ccc5c6ccc7ccccc7c6oc5c43)cc2)cc1.
What is the InChIKey of 28-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The InChIKey is AQAPZZHBWMIYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3O/c1-2-12-31(13-3-1)47-40-17-9-8-16-39(40)46-45(47)30-18-22-32(23-19-30)48-41-33-14-6-4-10-28(33)20-24-35(41)36-26-27-38-37-25-21-29-11-5-7-15-34(29)43(37)49-44(38)42(36)48/h1-27,45-46H.
What are the key properties of 28-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene?
28-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene has a molecular weight of 627.75 g/mol, XLogP of 12.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 28-[4-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,14.04,13.05,10.018,27.021,26]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 145370613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).