14-[3-[4-(1-phenylbenzimidazol-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

C44H27N3O — CID 129123629

IUPAC14-[3-[4-(1-phenylbenzimidazol-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
SMILESc1ccc(-n2c(-c3ccc(-c4cccc(-c5nc6ccccc6c6c5ccc5c7ccccc7oc56)c4)cc3)nc3ccccc32)cc1
InChIInChI=1S/C44H27N3O/c1-2-13-32(14-3-1)47-39-19-8-7-18-38(39)46-44(47)29-23-21-28(22-24-29)30-11-10-12-31(27-30)42-36-26-25-34-33-15-5-9-20-40(33)48-43(34)41(36)35-16-4-6-17-37(35)45-42/h1-27H
InChIKeyDLLZZXPDJQZFQB-UHFFFAOYSA-N
MW613.72 g/mol
LogP11.63
Rot. Bonds4

About 14-[3-[4-(1-phenylbenzimidazol-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

14-[3-[4-(1-phenylbenzimidazol-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 (PubChem CID 129123629) has the molecular formula C44H27N3O and a molecular weight of 613.72 g/mol. Its IUPAC name is 14-[3-[4-(1-phenylbenzimidazol-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.

Molecular Properties

Compound Name14-[3-[4-(1-phenylbenzimidazol-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
PubChem CID129123629
Molecular FormulaC44H27N3O
Molecular Weight613.72 g/mol
Exact Mass613.22
IUPAC Name14-[3-[4-(1-phenylbenzimidazol-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
SMILESc1ccc(-n2c(-c3ccc(-c4cccc(-c5nc6ccccc6c6c5ccc5c7ccccc7oc56)c4)cc3)nc3ccccc32)cc1
InChIInChI=1S/C44H27N3O/c1-2-13-32(14-3-1)47-39-19-8-7-18-38(39)46-44(47)29-23-21-28(22-24-29)30-11-10-12-31(27-30)42-36-26-25-34-33-15-5-9-20-40(33)48-43(34)41(36)35-16-4-6-17-37(35)45-42/h1-27H
InChIKeyDLLZZXPDJQZFQB-UHFFFAOYSA-N
XLogP11.63
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 511.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14-[3-[4-(1-phenylbenzimidazol-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 with MolForge

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Related Compounds

14-[4-[3-(2-phenylbenzimidazol-1-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 129123411
14-[4-[4-(2-phenylbenzimidazol-1-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 129123139
14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129122380
12-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-i]phenanthridine
CID 129122960
6-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline
CID 129085901
6-[3-dibenzofuran-4-yl-5-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline
CID 129087743
6-[3-carbazol-9-yl-5-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline
CID 129086158
6-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline
CID 129086228
14-phenyl-2-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 155246335
N-dibenzofuran-3-yl-N-[4-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]dibenzofuran-3-amine;4-phenyl-N,N-bis[4-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]aniline;4-phenyl-N-[4-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 161463384
14-[3-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-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 129124581
14-(3-dibenzofuran-4-ylphenyl)-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129122308

Frequently Asked Questions

What is the IUPAC name of 14-[3-[4-(1-phenylbenzimidazol-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?
The IUPAC name of 14-[3-[4-(1-phenylbenzimidazol-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 129123629) is 14-[3-[4-(1-phenylbenzimidazol-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.
What is the SMILES notation for 14-[3-[4-(1-phenylbenzimidazol-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?
The canonical SMILES for 14-[3-[4-(1-phenylbenzimidazol-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 is c1ccc(-n2c(-c3ccc(-c4cccc(-c5nc6ccccc6c6c5ccc5c7ccccc7oc56)c4)cc3)nc3ccccc32)cc1.
What is the InChIKey of 14-[3-[4-(1-phenylbenzimidazol-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?
The InChIKey is DLLZZXPDJQZFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3O/c1-2-13-32(14-3-1)47-39-19-8-7-18-38(39)46-44(47)29-23-21-28(22-24-29)30-11-10-12-31(27-30)42-36-26-25-34-33-15-5-9-20-40(33)48-43(34)41(36)35-16-4-6-17-37(35)45-42/h1-27H.
What are the key properties of 14-[3-[4-(1-phenylbenzimidazol-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?
14-[3-[4-(1-phenylbenzimidazol-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 has a molecular weight of 613.72 g/mol, XLogP of 11.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[3-[4-(1-phenylbenzimidazol-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 is sourced from PubChem (CID 129123629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).