4,8-dimethyl-15-[6-(9-phenylcarbazol-3-yl)-2-pyridinyl]-3-oxa-9-thia-1,5,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,7,10,12,14-hexaene

C35H23N5OS — CID 59358684

IUPAC4,8-dimethyl-15-[6-(9-phenylcarbazol-3-yl)-2-pyridinyl]-3-oxa-9-thia-1,5,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,7,10,12,14-hexaene
SMILESCc1nc2c3c(C)scc3c3ncc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)n4)n3c2o1
InChIInChI=1S/C35H23N5OS/c1-20-32-26(19-42-20)34-36-18-31(40(34)35-33(32)37-21(2)41-35)28-13-8-12-27(38-28)22-15-16-30-25(17-22)24-11-6-7-14-29(24)39(30)23-9-4-3-5-10-23/h3-19H,1-2H3
InChIKeyDCRAPFQDLQAHOW-UHFFFAOYSA-N
MW561.67 g/mol
LogP9.13
Rot. Bonds3

About 4,8-dimethyl-15-[6-(9-phenylcarbazol-3-yl)-2-pyridinyl]-3-oxa-9-thia-1,5,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,7,10,12,14-hexaene

4,8-dimethyl-15-[6-(9-phenylcarbazol-3-yl)-2-pyridinyl]-3-oxa-9-thia-1,5,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,7,10,12,14-hexaene (PubChem CID 59358684) has the molecular formula C35H23N5OS and a molecular weight of 561.67 g/mol. Its IUPAC name is 4,8-dimethyl-15-[6-(9-phenylcarbazol-3-yl)-2-pyridinyl]-3-oxa-9-thia-1,5,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,7,10,12,14-hexaene.

Molecular Properties

Compound Name4,8-dimethyl-15-[6-(9-phenylcarbazol-3-yl)-2-pyridinyl]-3-oxa-9-thia-1,5,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,7,10,12,14-hexaene
PubChem CID59358684
Molecular FormulaC35H23N5OS
Molecular Weight561.67 g/mol
Exact Mass561.16
IUPAC Name4,8-dimethyl-15-[6-(9-phenylcarbazol-3-yl)-2-pyridinyl]-3-oxa-9-thia-1,5,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,7,10,12,14-hexaene
SMILESCc1nc2c3c(C)scc3c3ncc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)n4)n3c2o1
InChIInChI=1S/C35H23N5OS/c1-20-32-26(19-42-20)34-36-18-31(40(34)35-33(32)37-21(2)41-35)28-13-8-12-27(38-28)22-15-16-30-25(17-22)24-11-6-7-14-29(24)39(30)23-9-4-3-5-10-23/h3-19H,1-2H3
InChIKeyDCRAPFQDLQAHOW-UHFFFAOYSA-N
XLogP9.13
TPSA61.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.67
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4,8-dimethyl-15-[6-(9-phenylcarbazol-3-yl)-2-pyridinyl]-3-oxa-9-thia-1,5,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,7,10,12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-15-[6-(9-phenylcarbazol-3-yl)-2-pyridinyl]-3-oxa-9-thia-1,5,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,7,10,12,14-hexaene?
The IUPAC name of 4,8-dimethyl-15-[6-(9-phenylcarbazol-3-yl)-2-pyridinyl]-3-oxa-9-thia-1,5,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,7,10,12,14-hexaene (CID 59358684) is 4,8-dimethyl-15-[6-(9-phenylcarbazol-3-yl)-2-pyridinyl]-3-oxa-9-thia-1,5,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,7,10,12,14-hexaene.
What is the SMILES notation for 4,8-dimethyl-15-[6-(9-phenylcarbazol-3-yl)-2-pyridinyl]-3-oxa-9-thia-1,5,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,7,10,12,14-hexaene?
The canonical SMILES for 4,8-dimethyl-15-[6-(9-phenylcarbazol-3-yl)-2-pyridinyl]-3-oxa-9-thia-1,5,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,7,10,12,14-hexaene is Cc1nc2c3c(C)scc3c3ncc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)n4)n3c2o1.
What is the InChIKey of 4,8-dimethyl-15-[6-(9-phenylcarbazol-3-yl)-2-pyridinyl]-3-oxa-9-thia-1,5,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,7,10,12,14-hexaene?
The InChIKey is DCRAPFQDLQAHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23N5OS/c1-20-32-26(19-42-20)34-36-18-31(40(34)35-33(32)37-21(2)41-35)28-13-8-12-27(38-28)22-15-16-30-25(17-22)24-11-6-7-14-29(24)39(30)23-9-4-3-5-10-23/h3-19H,1-2H3.
What are the key properties of 4,8-dimethyl-15-[6-(9-phenylcarbazol-3-yl)-2-pyridinyl]-3-oxa-9-thia-1,5,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,7,10,12,14-hexaene?
4,8-dimethyl-15-[6-(9-phenylcarbazol-3-yl)-2-pyridinyl]-3-oxa-9-thia-1,5,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,7,10,12,14-hexaene has a molecular weight of 561.67 g/mol, XLogP of 9.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-15-[6-(9-phenylcarbazol-3-yl)-2-pyridinyl]-3-oxa-9-thia-1,5,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-2(6),4,7,10,12,14-hexaene is sourced from PubChem (CID 59358684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).