2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-d]pyrimidine

C40H24N4S — CID 122599816

IUPAC2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3c4c5ccc(-c6ncc7c(n6)sc6ccccc67)cc5n(-c5ccccc5)c4ccc32)cc1
InChIInChI=1S/C40H24N4S/c1-3-11-26(12-4-1)43-32-17-9-7-16-29(32)37-33(43)21-22-34-38(37)30-20-19-25(23-35(30)44(34)27-13-5-2-6-14-27)39-41-24-31-28-15-8-10-18-36(28)45-40(31)42-39/h1-24H
InChIKeyGASGKWVHJZACAC-UHFFFAOYSA-N
MW592.73 g/mol
LogP10.71
Rot. Bonds3

About 2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-d]pyrimidine

2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 122599816) has the molecular formula C40H24N4S and a molecular weight of 592.73 g/mol. Its IUPAC name is 2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID122599816
Molecular FormulaC40H24N4S
Molecular Weight592.73 g/mol
Exact Mass592.17
IUPAC Name2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3c4c5ccc(-c6ncc7c(n6)sc6ccccc67)cc5n(-c5ccccc5)c4ccc32)cc1
InChIInChI=1S/C40H24N4S/c1-3-11-26(12-4-1)43-32-17-9-7-16-29(32)37-33(43)21-22-34-38(37)30-20-19-25(23-35(30)44(34)27-13-5-2-6-14-27)39-41-24-31-28-15-8-10-18-36(28)45-40(31)42-39/h1-24H
InChIKeyGASGKWVHJZACAC-UHFFFAOYSA-N
XLogP10.71
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.73
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-d]pyrimidine (CID 122599816) is 2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-n2c3ccccc3c3c4c5ccc(-c6ncc7c(n6)sc6ccccc67)cc5n(-c5ccccc5)c4ccc32)cc1.
What is the InChIKey of 2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is GASGKWVHJZACAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4S/c1-3-11-26(12-4-1)43-32-17-9-7-16-29(32)37-33(43)21-22-34-38(37)30-20-19-25(23-35(30)44(34)27-13-5-2-6-14-27)39-41-24-31-28-15-8-10-18-36(28)45-40(31)42-39/h1-24H.
What are the key properties of 2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-d]pyrimidine?
2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 592.73 g/mol, XLogP of 10.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 122599816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).