14-[3-[3-(1-ethylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-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

C40H27N3S — CID 129123505

IUPAC14-[3-[3-(1-ethylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-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
SMILESCCn1c(-c2cccc(-c3cccc(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)c3)c2)nc2ccccc21
InChIInChI=1S/C40H27N3S/c1-2-43-35-19-7-6-18-34(35)42-40(43)28-14-10-12-26(24-28)25-11-9-13-27(23-25)38-32-22-21-30-29-15-4-8-20-36(29)44-39(30)37(32)31-16-3-5-17-33(31)41-38/h3-24H,2H2,1H3
InChIKeyUVKLJWPRKOIFJZ-UHFFFAOYSA-N
MW581.74 g/mol
LogP11.13
Rot. Bonds4

About 14-[3-[3-(1-ethylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-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-[3-(1-ethylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-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 129123505) has the molecular formula C40H27N3S and a molecular weight of 581.74 g/mol. Its IUPAC name is 14-[3-[3-(1-ethylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-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-[3-(1-ethylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-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 CID129123505
Molecular FormulaC40H27N3S
Molecular Weight581.74 g/mol
Exact Mass581.19
IUPAC Name14-[3-[3-(1-ethylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-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
SMILESCCn1c(-c2cccc(-c3cccc(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)c3)c2)nc2ccccc21
InChIInChI=1S/C40H27N3S/c1-2-43-35-19-7-6-18-34(35)42-40(43)28-14-10-12-26(24-28)25-11-9-13-27(23-25)38-32-22-21-30-29-15-4-8-20-36(29)44-39(30)37(32)31-16-3-5-17-33(31)41-38/h3-24H,2H2,1H3
InChIKeyUVKLJWPRKOIFJZ-UHFFFAOYSA-N
XLogP11.13
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 14-[3-[3-(1-ethylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-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-[3-(1-ethylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-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 129123505) is 14-[3-[3-(1-ethylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-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-[3-(1-ethylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-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-[3-(1-ethylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-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 CCn1c(-c2cccc(-c3cccc(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)c3)c2)nc2ccccc21.
What is the InChIKey of 14-[3-[3-(1-ethylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-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 UVKLJWPRKOIFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N3S/c1-2-43-35-19-7-6-18-34(35)42-40(43)28-14-10-12-26(24-28)25-11-9-13-27(23-25)38-32-22-21-30-29-15-4-8-20-36(29)44-39(30)37(32)31-16-3-5-17-33(31)41-38/h3-24H,2H2,1H3.
What are the key properties of 14-[3-[3-(1-ethylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-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-[3-(1-ethylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-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 581.74 g/mol, XLogP of 11.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[3-[3-(1-ethylbenzimidazol-2-yl)phenyl]phenyl]-3-thia-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 129123505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).