1,2-dimethyl-13-(5-phenylthiophen-2-yl)-3,12,23-trithia-14-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,13,15,17,19,21-nonaene

C31H21NS4 — CID 102517630

IUPAC1,2-dimethyl-13-(5-phenylthiophen-2-yl)-3,12,23-trithia-14-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,13,15,17,19,21-nonaene
SMILESCC12Sc3ccccc3C1=c1nc(-c3ccc(-c4ccccc4)s3)sc1=C1c3ccccc3SC12C
InChIInChI=1S/C31H21NS4/c1-30-25(19-12-6-8-14-22(19)35-30)27-28(26-20-13-7-9-15-23(20)36-31(26,30)2)34-29(32-27)24-17-16-21(33-24)18-10-4-3-5-11-18/h3-17H,1-2H3
InChIKeyCNCIJMDYAIZFIF-UHFFFAOYSA-N
MW535.78 g/mol
LogP7.68
Rot. Bonds2

About 1,2-dimethyl-13-(5-phenylthiophen-2-yl)-3,12,23-trithia-14-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,13,15,17,19,21-nonaene

1,2-dimethyl-13-(5-phenylthiophen-2-yl)-3,12,23-trithia-14-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,13,15,17,19,21-nonaene (PubChem CID 102517630) has the molecular formula C31H21NS4 and a molecular weight of 535.78 g/mol. Its IUPAC name is 1,2-dimethyl-13-(5-phenylthiophen-2-yl)-3,12,23-trithia-14-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,13,15,17,19,21-nonaene.

Molecular Properties

Compound Name1,2-dimethyl-13-(5-phenylthiophen-2-yl)-3,12,23-trithia-14-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,13,15,17,19,21-nonaene
PubChem CID102517630
Molecular FormulaC31H21NS4
Molecular Weight535.78 g/mol
Exact Mass535.06
IUPAC Name1,2-dimethyl-13-(5-phenylthiophen-2-yl)-3,12,23-trithia-14-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,13,15,17,19,21-nonaene
SMILESCC12Sc3ccccc3C1=c1nc(-c3ccc(-c4ccccc4)s3)sc1=C1c3ccccc3SC12C
InChIInChI=1S/C31H21NS4/c1-30-25(19-12-6-8-14-22(19)35-30)27-28(26-20-13-7-9-15-23(20)36-31(26,30)2)34-29(32-27)24-17-16-21(33-24)18-10-4-3-5-11-18/h3-17H,1-2H3
InChIKeyCNCIJMDYAIZFIF-UHFFFAOYSA-N
XLogP7.68
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.78
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,2-dimethyl-13-(5-phenylthiophen-2-yl)-3,12,23-trithia-14-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,13,15,17,19,21-nonaene with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-13-(5-phenylthiophen-2-yl)-3,12,23-trithia-14-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,13,15,17,19,21-nonaene?
The IUPAC name of 1,2-dimethyl-13-(5-phenylthiophen-2-yl)-3,12,23-trithia-14-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,13,15,17,19,21-nonaene (CID 102517630) is 1,2-dimethyl-13-(5-phenylthiophen-2-yl)-3,12,23-trithia-14-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,13,15,17,19,21-nonaene.
What is the SMILES notation for 1,2-dimethyl-13-(5-phenylthiophen-2-yl)-3,12,23-trithia-14-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,13,15,17,19,21-nonaene?
The canonical SMILES for 1,2-dimethyl-13-(5-phenylthiophen-2-yl)-3,12,23-trithia-14-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,13,15,17,19,21-nonaene is CC12Sc3ccccc3C1=c1nc(-c3ccc(-c4ccccc4)s3)sc1=C1c3ccccc3SC12C.
What is the InChIKey of 1,2-dimethyl-13-(5-phenylthiophen-2-yl)-3,12,23-trithia-14-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,13,15,17,19,21-nonaene?
The InChIKey is CNCIJMDYAIZFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21NS4/c1-30-25(19-12-6-8-14-22(19)35-30)27-28(26-20-13-7-9-15-23(20)36-31(26,30)2)34-29(32-27)24-17-16-21(33-24)18-10-4-3-5-11-18/h3-17H,1-2H3.
What are the key properties of 1,2-dimethyl-13-(5-phenylthiophen-2-yl)-3,12,23-trithia-14-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,13,15,17,19,21-nonaene?
1,2-dimethyl-13-(5-phenylthiophen-2-yl)-3,12,23-trithia-14-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,13,15,17,19,21-nonaene has a molecular weight of 535.78 g/mol, XLogP of 7.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-13-(5-phenylthiophen-2-yl)-3,12,23-trithia-14-azahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-4,6,8,10,13,15,17,19,21-nonaene is sourced from PubChem (CID 102517630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).