10-phenyl-3-[(10-phenyl-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaen-3-yl)sulfanyl]-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaene

C34H20N6S — CID 59221882

IUPAC10-phenyl-3-[(10-phenyl-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaen-3-yl)sulfanyl]-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaene
SMILESc1ccc(-n2ncc3c2c2cccc4c(Sc5cn6c7cnn(-c8ccccc8)c7c7cccc5c76)cn3c42)cc1
InChIInChI=1S/C34H20N6S/c1-3-9-21(10-4-1)39-33-25-15-7-13-23-29(19-37(31(23)25)27(33)17-35-39)41-30-20-38-28-18-36-40(22-11-5-2-6-12-22)34(28)26-16-8-14-24(30)32(26)38/h1-20H
InChIKeyQVWLMGQUDKXYOQ-UHFFFAOYSA-N
MW544.64 g/mol
LogP8.20
Rot. Bonds4

About 10-phenyl-3-[(10-phenyl-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaen-3-yl)sulfanyl]-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaene

10-phenyl-3-[(10-phenyl-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaen-3-yl)sulfanyl]-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaene (PubChem CID 59221882) has the molecular formula C34H20N6S and a molecular weight of 544.64 g/mol. Its IUPAC name is 10-phenyl-3-[(10-phenyl-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaen-3-yl)sulfanyl]-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaene.

Molecular Properties

Compound Name10-phenyl-3-[(10-phenyl-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaen-3-yl)sulfanyl]-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaene
PubChem CID59221882
Molecular FormulaC34H20N6S
Molecular Weight544.64 g/mol
Exact Mass544.15
IUPAC Name10-phenyl-3-[(10-phenyl-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaen-3-yl)sulfanyl]-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaene
SMILESc1ccc(-n2ncc3c2c2cccc4c(Sc5cn6c7cnn(-c8ccccc8)c7c7cccc5c76)cn3c42)cc1
InChIInChI=1S/C34H20N6S/c1-3-9-21(10-4-1)39-33-25-15-7-13-23-29(19-37(31(23)25)27(33)17-35-39)41-30-20-38-28-18-36-40(22-11-5-2-6-12-22)34(28)26-16-8-14-24(30)32(26)38/h1-20H
InChIKeyQVWLMGQUDKXYOQ-UHFFFAOYSA-N
XLogP8.20
TPSA44.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 10-phenyl-3-[(10-phenyl-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaen-3-yl)sulfanyl]-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-phenyl-3-[(10-phenyl-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaen-3-yl)sulfanyl]-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaene?
The IUPAC name of 10-phenyl-3-[(10-phenyl-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaen-3-yl)sulfanyl]-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaene (CID 59221882) is 10-phenyl-3-[(10-phenyl-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaen-3-yl)sulfanyl]-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaene.
What is the SMILES notation for 10-phenyl-3-[(10-phenyl-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaen-3-yl)sulfanyl]-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaene?
The canonical SMILES for 10-phenyl-3-[(10-phenyl-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaen-3-yl)sulfanyl]-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaene is c1ccc(-n2ncc3c2c2cccc4c(Sc5cn6c7cnn(-c8ccccc8)c7c7cccc5c76)cn3c42)cc1.
What is the InChIKey of 10-phenyl-3-[(10-phenyl-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaen-3-yl)sulfanyl]-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaene?
The InChIKey is QVWLMGQUDKXYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N6S/c1-3-9-21(10-4-1)39-33-25-15-7-13-23-29(19-37(31(23)25)27(33)17-35-39)41-30-20-38-28-18-36-40(22-11-5-2-6-12-22)34(28)26-16-8-14-24(30)32(26)38/h1-20H.
What are the key properties of 10-phenyl-3-[(10-phenyl-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaen-3-yl)sulfanyl]-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaene?
10-phenyl-3-[(10-phenyl-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaen-3-yl)sulfanyl]-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaene has a molecular weight of 544.64 g/mol, XLogP of 8.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-3-[(10-phenyl-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaen-3-yl)sulfanyl]-1,10,11-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,9(13),11-hexaene is sourced from PubChem (CID 59221882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).