4-(9-phenylcarbazol-3-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine

C50H28N4OS — CID 118551304

IUPAC4-(9-phenylcarbazol-3-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6ccccc6c6c7ccccc7c7c8ccccc8sc7c65)nc5c4oc4ccccc45)ccc32)cc1
InChIInChI=1S/C50H28N4OS/c1-2-14-30(15-3-1)53-38-22-10-6-16-31(38)37-28-29(26-27-40(37)53)45-48-46(35-20-8-12-24-41(35)55-48)52-50(51-45)54-39-23-11-7-19-34(39)43-32-17-4-5-18-33(32)44-36-21-9-13-25-42(36)56-49(44)47(43)54/h1-28H
InChIKeyDOUWDCQIBUULCR-UHFFFAOYSA-N
MW732.87 g/mol
LogP13.76
Rot. Bonds3

About 4-(9-phenylcarbazol-3-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine

4-(9-phenylcarbazol-3-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 118551304) has the molecular formula C50H28N4OS and a molecular weight of 732.87 g/mol. Its IUPAC name is 4-(9-phenylcarbazol-3-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(9-phenylcarbazol-3-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID118551304
Molecular FormulaC50H28N4OS
Molecular Weight732.87 g/mol
Exact Mass732.20
IUPAC Name4-(9-phenylcarbazol-3-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6ccccc6c6c7ccccc7c7c8ccccc8sc7c65)nc5c4oc4ccccc45)ccc32)cc1
InChIInChI=1S/C50H28N4OS/c1-2-14-30(15-3-1)53-38-22-10-6-16-31(38)37-28-29(26-27-40(37)53)45-48-46(35-20-8-12-24-41(35)55-48)52-50(51-45)54-39-23-11-7-19-34(39)43-32-17-4-5-18-33(32)44-36-21-9-13-25-42(36)56-49(44)47(43)54/h1-28H
InChIKeyDOUWDCQIBUULCR-UHFFFAOYSA-N
XLogP13.76
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.87
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(9-phenylcarbazol-3-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(9-phenylcarbazol-3-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-(9-phenylcarbazol-3-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 118551304) is 4-(9-phenylcarbazol-3-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-(9-phenylcarbazol-3-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-(9-phenylcarbazol-3-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6ccccc6c6c7ccccc7c7c8ccccc8sc7c65)nc5c4oc4ccccc45)ccc32)cc1.
What is the InChIKey of 4-(9-phenylcarbazol-3-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is DOUWDCQIBUULCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N4OS/c1-2-14-30(15-3-1)53-38-22-10-6-16-31(38)37-28-29(26-27-40(37)53)45-48-46(35-20-8-12-24-41(35)55-48)52-50(51-45)54-39-23-11-7-19-34(39)43-32-17-4-5-18-33(32)44-36-21-9-13-25-42(36)56-49(44)47(43)54/h1-28H.
What are the key properties of 4-(9-phenylcarbazol-3-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine?
4-(9-phenylcarbazol-3-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 732.87 g/mol, XLogP of 13.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-phenylcarbazol-3-yl)-2-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 118551304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).