10-[9-(6-phenyl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)carbazol-3-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

C50H28N4OS — CID 146413855

IUPAC10-[9-(6-phenyl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)carbazol-3-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
SMILESc1ccc(-c2cccc3c2Sc2cccc4nc(-n5c6ccccc6c6cc(-c7cc8c9c(c7)c7ccccc7n9-c7ccccc7O8)ccc65)nc-3c24)cc1
InChIInChI=1S/C50H28N4OS/c1-2-12-29(13-3-1)32-16-10-17-35-47-46-38(18-11-23-45(46)56-49(32)35)51-50(52-47)54-40-20-7-4-14-33(40)36-26-30(24-25-41(36)54)31-27-37-34-15-5-6-19-39(34)53-42-21-8-9-22-43(42)55-44(28-31)48(37)53/h1-28H
InChIKeyOHLHWVHCCSJAJL-UHFFFAOYSA-N
MW732.87 g/mol
LogP13.40
Rot. Bonds3

About 10-[9-(6-phenyl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)carbazol-3-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

10-[9-(6-phenyl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)carbazol-3-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (PubChem CID 146413855) has the molecular formula C50H28N4OS and a molecular weight of 732.87 g/mol. Its IUPAC name is 10-[9-(6-phenyl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)carbazol-3-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

Molecular Properties

Compound Name10-[9-(6-phenyl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)carbazol-3-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
PubChem CID146413855
Molecular FormulaC50H28N4OS
Molecular Weight732.87 g/mol
Exact Mass732.20
IUPAC Name10-[9-(6-phenyl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)carbazol-3-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
SMILESc1ccc(-c2cccc3c2Sc2cccc4nc(-n5c6ccccc6c6cc(-c7cc8c9c(c7)c7ccccc7n9-c7ccccc7O8)ccc65)nc-3c24)cc1
InChIInChI=1S/C50H28N4OS/c1-2-12-29(13-3-1)32-16-10-17-35-47-46-38(18-11-23-45(46)56-49(32)35)51-50(52-47)54-40-20-7-4-14-33(40)36-26-30(24-25-41(36)54)31-27-37-34-15-5-6-19-39(34)53-42-21-8-9-22-43(42)55-44(28-31)48(37)53/h1-28H
InChIKeyOHLHWVHCCSJAJL-UHFFFAOYSA-N
XLogP13.40
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.87
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-[9-(6-phenyl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)carbazol-3-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[9-(6-phenyl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)carbazol-3-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The IUPAC name of 10-[9-(6-phenyl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)carbazol-3-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (CID 146413855) is 10-[9-(6-phenyl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)carbazol-3-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.
What is the SMILES notation for 10-[9-(6-phenyl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)carbazol-3-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The canonical SMILES for 10-[9-(6-phenyl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)carbazol-3-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is c1ccc(-c2cccc3c2Sc2cccc4nc(-n5c6ccccc6c6cc(-c7cc8c9c(c7)c7ccccc7n9-c7ccccc7O8)ccc65)nc-3c24)cc1.
What is the InChIKey of 10-[9-(6-phenyl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)carbazol-3-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The InChIKey is OHLHWVHCCSJAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N4OS/c1-2-12-29(13-3-1)32-16-10-17-35-47-46-38(18-11-23-45(46)56-49(32)35)51-50(52-47)54-40-20-7-4-14-33(40)36-26-30(24-25-41(36)54)31-27-37-34-15-5-6-19-39(34)53-42-21-8-9-22-43(42)55-44(28-31)48(37)53/h1-28H.
What are the key properties of 10-[9-(6-phenyl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)carbazol-3-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
10-[9-(6-phenyl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)carbazol-3-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene has a molecular weight of 732.87 g/mol, XLogP of 13.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[9-(6-phenyl-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)carbazol-3-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 146413855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).