14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C45H27NS — CID 129122711

IUPAC14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESc1cc(-c2ccc3cc(-c4ccc5ccccc5c4)ccc3c2)cc(-c2nc3ccccc3c3cc4c(cc23)sc2ccccc24)c1
InChIInChI=1S/C45H27NS/c1-2-9-29-22-32(17-16-28(29)8-1)34-21-20-33-23-31(18-19-35(33)24-34)30-10-7-11-36(25-30)45-41-27-44-40(38-13-4-6-15-43(38)47-44)26-39(41)37-12-3-5-14-42(37)46-45/h1-27H
InChIKeyPGXIIRRPODPLHX-UHFFFAOYSA-N
MW613.79 g/mol
LogP13.06
Rot. Bonds3

About 14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 129122711) has the molecular formula C45H27NS and a molecular weight of 613.79 g/mol. Its IUPAC name is 14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

Compound Name14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
PubChem CID129122711
Molecular FormulaC45H27NS
Molecular Weight613.79 g/mol
Exact Mass613.19
IUPAC Name14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESc1cc(-c2ccc3cc(-c4ccc5ccccc5c4)ccc3c2)cc(-c2nc3ccccc3c3cc4c(cc23)sc2ccccc24)c1
InChIInChI=1S/C45H27NS/c1-2-9-29-22-32(17-16-28(29)8-1)34-21-20-33-23-31(18-19-35(33)24-34)30-10-7-11-36(25-30)45-41-27-44-40(38-13-4-6-15-43(38)47-44)26-39(41)37-12-3-5-14-42(37)46-45/h1-27H
InChIKeyPGXIIRRPODPLHX-UHFFFAOYSA-N
XLogP13.06
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.79
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The IUPAC name of 14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-10-thia-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 129122711) is 14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.
What is the SMILES notation for 14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The canonical SMILES for 14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is c1cc(-c2ccc3cc(-c4ccc5ccccc5c4)ccc3c2)cc(-c2nc3ccccc3c3cc4c(cc23)sc2ccccc24)c1.
What is the InChIKey of 14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The InChIKey is PGXIIRRPODPLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27NS/c1-2-9-29-22-32(17-16-28(29)8-1)34-21-20-33-23-31(18-19-35(33)24-34)30-10-7-11-36(25-30)45-41-27-44-40(38-13-4-6-15-43(38)47-44)26-39(41)37-12-3-5-14-42(37)46-45/h1-27H.
What are the key properties of 14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 613.79 g/mol, XLogP of 13.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 129122711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).