5-(7-carbazol-9-yltetraphenylen-2-yl)-8-oxa-13-thia-5,18-diazapentacyclo[15.4.0.02,6.07,11.012,16]henicosa-1(17),2(6),3,7(11),9,12(16),14,18,20-nonaene

C53H31N3OS — CID 140932045

IUPAC5-(7-carbazol-9-yltetraphenylen-2-yl)-8-oxa-13-thia-5,18-diazapentacyclo[15.4.0.02,6.07,11.012,16]henicosa-1(17),2(6),3,7(11),9,12(16),14,18,20-nonaene
SMILESc1ccc2c(c1)-c1ccccc1-c1cc(-n3c4ccccc4c4ccccc43)ccc1-c1ccc(-n3ccc4c3-c3occc3-c3sccc3-c3ncccc3-4)cc1-2
InChIInChI=1S/C53H31N3OS/c1-3-12-36-34(10-1)35-11-2-4-13-37(35)47-31-33(56-48-17-7-5-14-40(48)41-15-6-8-18-49(41)56)20-22-39(47)38-21-19-32(30-46(36)38)55-27-23-43-42-16-9-26-54-50(42)44-25-29-58-53(44)45-24-28-57-52(45)51(43)55/h1-31H/b35-34-,39-38-,43-42-,46-36-,47-37-,50-44+,52-51-,53-45+
InChIKeyNVQLPQJCGHJCKR-WCFFQMBGSA-N
MW757.92 g/mol
LogP14.59
Rot. Bonds2

About 5-(7-carbazol-9-yltetraphenylen-2-yl)-8-oxa-13-thia-5,18-diazapentacyclo[15.4.0.02,6.07,11.012,16]henicosa-1(17),2(6),3,7(11),9,12(16),14,18,20-nonaene

5-(7-carbazol-9-yltetraphenylen-2-yl)-8-oxa-13-thia-5,18-diazapentacyclo[15.4.0.02,6.07,11.012,16]henicosa-1(17),2(6),3,7(11),9,12(16),14,18,20-nonaene (PubChem CID 140932045) has the molecular formula C53H31N3OS and a molecular weight of 757.92 g/mol. Its IUPAC name is 5-(7-carbazol-9-yltetraphenylen-2-yl)-8-oxa-13-thia-5,18-diazapentacyclo[15.4.0.02,6.07,11.012,16]henicosa-1(17),2(6),3,7(11),9,12(16),14,18,20-nonaene.

Molecular Properties

Compound Name5-(7-carbazol-9-yltetraphenylen-2-yl)-8-oxa-13-thia-5,18-diazapentacyclo[15.4.0.02,6.07,11.012,16]henicosa-1(17),2(6),3,7(11),9,12(16),14,18,20-nonaene
PubChem CID140932045
Molecular FormulaC53H31N3OS
Molecular Weight757.92 g/mol
Exact Mass757.22
IUPAC Name5-(7-carbazol-9-yltetraphenylen-2-yl)-8-oxa-13-thia-5,18-diazapentacyclo[15.4.0.02,6.07,11.012,16]henicosa-1(17),2(6),3,7(11),9,12(16),14,18,20-nonaene
SMILESc1ccc2c(c1)-c1ccccc1-c1cc(-n3c4ccccc4c4ccccc43)ccc1-c1ccc(-n3ccc4c3-c3occc3-c3sccc3-c3ncccc3-4)cc1-2
InChIInChI=1S/C53H31N3OS/c1-3-12-36-34(10-1)35-11-2-4-13-37(35)47-31-33(56-48-17-7-5-14-40(48)41-15-6-8-18-49(41)56)20-22-39(47)38-21-19-32(30-46(36)38)55-27-23-43-42-16-9-26-54-50(42)44-25-29-58-53(44)45-24-28-57-52(45)51(43)55/h1-31H/b35-34-,39-38-,43-42-,46-36-,47-37-,50-44+,52-51-,53-45+
InChIKeyNVQLPQJCGHJCKR-WCFFQMBGSA-N
XLogP14.59
TPSA35.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.92
LogP ≤ 514.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(7-carbazol-9-yltetraphenylen-2-yl)-8-oxa-13-thia-5,18-diazapentacyclo[15.4.0.02,6.07,11.012,16]henicosa-1(17),2(6),3,7(11),9,12(16),14,18,20-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(7-carbazol-9-yltetraphenylen-2-yl)-8-oxa-13-thia-5,18-diazapentacyclo[15.4.0.02,6.07,11.012,16]henicosa-1(17),2(6),3,7(11),9,12(16),14,18,20-nonaene?
The IUPAC name of 5-(7-carbazol-9-yltetraphenylen-2-yl)-8-oxa-13-thia-5,18-diazapentacyclo[15.4.0.02,6.07,11.012,16]henicosa-1(17),2(6),3,7(11),9,12(16),14,18,20-nonaene (CID 140932045) is 5-(7-carbazol-9-yltetraphenylen-2-yl)-8-oxa-13-thia-5,18-diazapentacyclo[15.4.0.02,6.07,11.012,16]henicosa-1(17),2(6),3,7(11),9,12(16),14,18,20-nonaene.
What is the SMILES notation for 5-(7-carbazol-9-yltetraphenylen-2-yl)-8-oxa-13-thia-5,18-diazapentacyclo[15.4.0.02,6.07,11.012,16]henicosa-1(17),2(6),3,7(11),9,12(16),14,18,20-nonaene?
The canonical SMILES for 5-(7-carbazol-9-yltetraphenylen-2-yl)-8-oxa-13-thia-5,18-diazapentacyclo[15.4.0.02,6.07,11.012,16]henicosa-1(17),2(6),3,7(11),9,12(16),14,18,20-nonaene is c1ccc2c(c1)-c1ccccc1-c1cc(-n3c4ccccc4c4ccccc43)ccc1-c1ccc(-n3ccc4c3-c3occc3-c3sccc3-c3ncccc3-4)cc1-2.
What is the InChIKey of 5-(7-carbazol-9-yltetraphenylen-2-yl)-8-oxa-13-thia-5,18-diazapentacyclo[15.4.0.02,6.07,11.012,16]henicosa-1(17),2(6),3,7(11),9,12(16),14,18,20-nonaene?
The InChIKey is NVQLPQJCGHJCKR-WCFFQMBGSA-N. The full InChI is InChI=1S/C53H31N3OS/c1-3-12-36-34(10-1)35-11-2-4-13-37(35)47-31-33(56-48-17-7-5-14-40(48)41-15-6-8-18-49(41)56)20-22-39(47)38-21-19-32(30-46(36)38)55-27-23-43-42-16-9-26-54-50(42)44-25-29-58-53(44)45-24-28-57-52(45)51(43)55/h1-31H/b35-34-,39-38-,43-42-,46-36-,47-37-,50-44+,52-51-,53-45+.
What are the key properties of 5-(7-carbazol-9-yltetraphenylen-2-yl)-8-oxa-13-thia-5,18-diazapentacyclo[15.4.0.02,6.07,11.012,16]henicosa-1(17),2(6),3,7(11),9,12(16),14,18,20-nonaene?
5-(7-carbazol-9-yltetraphenylen-2-yl)-8-oxa-13-thia-5,18-diazapentacyclo[15.4.0.02,6.07,11.012,16]henicosa-1(17),2(6),3,7(11),9,12(16),14,18,20-nonaene has a molecular weight of 757.92 g/mol, XLogP of 14.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-carbazol-9-yltetraphenylen-2-yl)-8-oxa-13-thia-5,18-diazapentacyclo[15.4.0.02,6.07,11.012,16]henicosa-1(17),2(6),3,7(11),9,12(16),14,18,20-nonaene is sourced from PubChem (CID 140932045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).