11-phenyl-9-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-b]carbazole

C48H28N2OS — CID 134223370

IUPAC11-phenyl-9-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-b]carbazole
SMILESc1ccc(-n2c3cc(-c4ccc5c(c4)c4c6c(ccc4n5-c4ccccc4)sc4ccccc46)ccc3c3cc4oc5ccccc5c4cc32)cc1
InChIInChI=1S/C48H28N2OS/c1-3-11-31(12-4-1)49-39-22-20-29(25-38(39)47-40(49)23-24-46-48(47)35-16-8-10-18-45(35)52-46)30-19-21-33-36-28-44-37(34-15-7-9-17-43(34)51-44)27-42(36)50(41(33)26-30)32-13-5-2-6-14-32/h1-28H
InChIKeyZKLZAKDCGMGPMC-UHFFFAOYSA-N
MW680.83 g/mol
LogP13.82
Rot. Bonds3

About 11-phenyl-9-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-b]carbazole

11-phenyl-9-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-b]carbazole (PubChem CID 134223370) has the molecular formula C48H28N2OS and a molecular weight of 680.83 g/mol. Its IUPAC name is 11-phenyl-9-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-b]carbazole.

Molecular Properties

Compound Name11-phenyl-9-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-b]carbazole
PubChem CID134223370
Molecular FormulaC48H28N2OS
Molecular Weight680.83 g/mol
Exact Mass680.19
IUPAC Name11-phenyl-9-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-b]carbazole
SMILESc1ccc(-n2c3cc(-c4ccc5c(c4)c4c6c(ccc4n5-c4ccccc4)sc4ccccc46)ccc3c3cc4oc5ccccc5c4cc32)cc1
InChIInChI=1S/C48H28N2OS/c1-3-11-31(12-4-1)49-39-22-20-29(25-38(39)47-40(49)23-24-46-48(47)35-16-8-10-18-45(35)52-46)30-19-21-33-36-28-44-37(34-15-7-9-17-43(34)51-44)27-42(36)50(41(33)26-30)32-13-5-2-6-14-32/h1-28H
InChIKeyZKLZAKDCGMGPMC-UHFFFAOYSA-N
XLogP13.82
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.83
LogP ≤ 513.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 11-phenyl-9-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-b]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-phenyl-9-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-b]carbazole?
The IUPAC name of 11-phenyl-9-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-b]carbazole (CID 134223370) is 11-phenyl-9-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-b]carbazole.
What is the SMILES notation for 11-phenyl-9-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-b]carbazole?
The canonical SMILES for 11-phenyl-9-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-b]carbazole is c1ccc(-n2c3cc(-c4ccc5c(c4)c4c6c(ccc4n5-c4ccccc4)sc4ccccc46)ccc3c3cc4oc5ccccc5c4cc32)cc1.
What is the InChIKey of 11-phenyl-9-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-b]carbazole?
The InChIKey is ZKLZAKDCGMGPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2OS/c1-3-11-31(12-4-1)49-39-22-20-29(25-38(39)47-40(49)23-24-46-48(47)35-16-8-10-18-45(35)52-46)30-19-21-33-36-28-44-37(34-15-7-9-17-43(34)51-44)27-42(36)50(41(33)26-30)32-13-5-2-6-14-32/h1-28H.
What are the key properties of 11-phenyl-9-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-b]carbazole?
11-phenyl-9-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-b]carbazole has a molecular weight of 680.83 g/mol, XLogP of 13.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-phenyl-9-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-18-yl)-[1]benzofuro[3,2-b]carbazole is sourced from PubChem (CID 134223370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).