14-[4-(3,5-diphenylphenyl)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

C43H27NS — CID 129124256

IUPAC14-[4-(3,5-diphenylphenyl)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
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)cc3)c2)cc1
InChIInChI=1S/C43H27NS/c1-3-11-28(12-4-1)32-25-33(29-13-5-2-6-14-29)27-34(26-32)30-19-21-31(22-20-30)42-38-24-23-36-35-15-8-10-18-40(35)45-43(36)41(38)37-16-7-9-17-39(37)44-42/h1-27H
InChIKeyRDFFKKLKUVYASV-UHFFFAOYSA-N
MW589.76 g/mol
LogP12.42
Rot. Bonds4

About 14-[4-(3,5-diphenylphenyl)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-[4-(3,5-diphenylphenyl)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 129124256) has the molecular formula C43H27NS and a molecular weight of 589.76 g/mol. Its IUPAC name is 14-[4-(3,5-diphenylphenyl)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-[4-(3,5-diphenylphenyl)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 CID129124256
Molecular FormulaC43H27NS
Molecular Weight589.76 g/mol
Exact Mass589.19
IUPAC Name14-[4-(3,5-diphenylphenyl)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
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)cc3)c2)cc1
InChIInChI=1S/C43H27NS/c1-3-11-28(12-4-1)32-25-33(29-13-5-2-6-14-29)27-34(26-32)30-19-21-31(22-20-30)42-38-24-23-36-35-15-8-10-18-40(35)45-43(36)41(38)37-16-7-9-17-39(37)44-42/h1-27H
InChIKeyRDFFKKLKUVYASV-UHFFFAOYSA-N
XLogP12.42
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.76
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 14-[4-(3,5-diphenylphenyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[4-(3,5-diphenylphenyl)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-[4-(3,5-diphenylphenyl)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 129124256) is 14-[4-(3,5-diphenylphenyl)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-[4-(3,5-diphenylphenyl)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-[4-(3,5-diphenylphenyl)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 c1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)cc3)c2)cc1.
What is the InChIKey of 14-[4-(3,5-diphenylphenyl)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 RDFFKKLKUVYASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27NS/c1-3-11-28(12-4-1)32-25-33(29-13-5-2-6-14-29)27-34(26-32)30-19-21-31(22-20-30)42-38-24-23-36-35-15-8-10-18-40(35)45-43(36)41(38)37-16-7-9-17-39(37)44-42/h1-27H.
What are the key properties of 14-[4-(3,5-diphenylphenyl)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-[4-(3,5-diphenylphenyl)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 589.76 g/mol, XLogP of 12.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[4-(3,5-diphenylphenyl)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 129124256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).