14-[3-[3,5-di(carbazol-9-yl)phenyl]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

C55H33N3S — CID 129122784

IUPAC14-[3-[3,5-di(carbazol-9-yl)phenyl]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(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc(-c2nc3ccccc3c3cc4c(cc23)sc2ccccc24)c1
InChIInChI=1S/C55H33N3S/c1-7-22-48-39(16-1)45-32-46-44-21-6-12-27-53(44)59-54(46)33-47(45)55(56-48)35-15-13-14-34(28-35)36-29-37(57-49-23-8-2-17-40(49)41-18-3-9-24-50(41)57)31-38(30-36)58-51-25-10-4-19-42(51)43-20-5-11-26-52(43)58/h1-33H
InChIKeyZVRCPDFHLDEYDE-UHFFFAOYSA-N
MW767.96 g/mol
LogP15.28
Rot. Bonds4

About 14-[3-[3,5-di(carbazol-9-yl)phenyl]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-[3,5-di(carbazol-9-yl)phenyl]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 129122784) has the molecular formula C55H33N3S and a molecular weight of 767.96 g/mol. Its IUPAC name is 14-[3-[3,5-di(carbazol-9-yl)phenyl]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-[3,5-di(carbazol-9-yl)phenyl]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 CID129122784
Molecular FormulaC55H33N3S
Molecular Weight767.96 g/mol
Exact Mass767.24
IUPAC Name14-[3-[3,5-di(carbazol-9-yl)phenyl]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(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc(-c2nc3ccccc3c3cc4c(cc23)sc2ccccc24)c1
InChIInChI=1S/C55H33N3S/c1-7-22-48-39(16-1)45-32-46-44-21-6-12-27-53(44)59-54(46)33-47(45)55(56-48)35-15-13-14-34(28-35)36-29-37(57-49-23-8-2-17-40(49)41-18-3-9-24-50(41)57)31-38(30-36)58-51-25-10-4-19-42(51)43-20-5-11-26-52(43)58/h1-33H
InChIKeyZVRCPDFHLDEYDE-UHFFFAOYSA-N
XLogP15.28
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.96
LogP ≤ 515.28
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-[3,5-di(carbazol-9-yl)phenyl]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-[3,5-di(carbazol-9-yl)phenyl]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 129122784) is 14-[3-[3,5-di(carbazol-9-yl)phenyl]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-[3,5-di(carbazol-9-yl)phenyl]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-[3,5-di(carbazol-9-yl)phenyl]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(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc(-c2nc3ccccc3c3cc4c(cc23)sc2ccccc24)c1.
What is the InChIKey of 14-[3-[3,5-di(carbazol-9-yl)phenyl]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 ZVRCPDFHLDEYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3S/c1-7-22-48-39(16-1)45-32-46-44-21-6-12-27-53(44)59-54(46)33-47(45)55(56-48)35-15-13-14-34(28-35)36-29-37(57-49-23-8-2-17-40(49)41-18-3-9-24-50(41)57)31-38(30-36)58-51-25-10-4-19-42(51)43-20-5-11-26-52(43)58/h1-33H.
What are the key properties of 14-[3-[3,5-di(carbazol-9-yl)phenyl]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-[3,5-di(carbazol-9-yl)phenyl]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 767.96 g/mol, XLogP of 15.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[3-[3,5-di(carbazol-9-yl)phenyl]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 129122784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).