2,15-diphenyl-18-(9-phenylcarbazol-3-yl)-21-thia-2,15-diazapentacyclo[14.3.1.17,10.03,8.09,14]henicosa-1(20),3(8),4,6,9(14),10,12,16,18-nonaene

C48H31N3S — CID 139380005

IUPAC2,15-diphenyl-18-(9-phenylcarbazol-3-yl)-21-thia-2,15-diazapentacyclo[14.3.1.17,10.03,8.09,14]henicosa-1(20),3(8),4,6,9(14),10,12,16,18-nonaene
SMILESc1ccc(N2c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc(c3)N(c3ccccc3)c3cccc4sc5cccc2c5c34)cc1
InChIInChI=1S/C48H31N3S/c1-4-14-34(15-5-1)49-37-28-33(32-26-27-42-40(30-32)39-20-10-11-21-41(39)51(42)36-18-8-3-9-19-36)29-38(31-37)50(35-16-6-2-7-17-35)44-23-13-25-46-48(44)47-43(49)22-12-24-45(47)52-46/h1-31H
InChIKeyMUELDNCCZZVKAB-UHFFFAOYSA-N
MW681.86 g/mol
LogP14.07
Rot. Bonds4

About 2,15-diphenyl-18-(9-phenylcarbazol-3-yl)-21-thia-2,15-diazapentacyclo[14.3.1.17,10.03,8.09,14]henicosa-1(20),3(8),4,6,9(14),10,12,16,18-nonaene

2,15-diphenyl-18-(9-phenylcarbazol-3-yl)-21-thia-2,15-diazapentacyclo[14.3.1.17,10.03,8.09,14]henicosa-1(20),3(8),4,6,9(14),10,12,16,18-nonaene (PubChem CID 139380005) has the molecular formula C48H31N3S and a molecular weight of 681.86 g/mol. Its IUPAC name is 2,15-diphenyl-18-(9-phenylcarbazol-3-yl)-21-thia-2,15-diazapentacyclo[14.3.1.17,10.03,8.09,14]henicosa-1(20),3(8),4,6,9(14),10,12,16,18-nonaene.

Molecular Properties

Compound Name2,15-diphenyl-18-(9-phenylcarbazol-3-yl)-21-thia-2,15-diazapentacyclo[14.3.1.17,10.03,8.09,14]henicosa-1(20),3(8),4,6,9(14),10,12,16,18-nonaene
PubChem CID139380005
Molecular FormulaC48H31N3S
Molecular Weight681.86 g/mol
Exact Mass681.22
IUPAC Name2,15-diphenyl-18-(9-phenylcarbazol-3-yl)-21-thia-2,15-diazapentacyclo[14.3.1.17,10.03,8.09,14]henicosa-1(20),3(8),4,6,9(14),10,12,16,18-nonaene
SMILESc1ccc(N2c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc(c3)N(c3ccccc3)c3cccc4sc5cccc2c5c34)cc1
InChIInChI=1S/C48H31N3S/c1-4-14-34(15-5-1)49-37-28-33(32-26-27-42-40(30-32)39-20-10-11-21-41(39)51(42)36-18-8-3-9-19-36)29-38(31-37)50(35-16-6-2-7-17-35)44-23-13-25-46-48(44)47-43(49)22-12-24-45(47)52-46/h1-31H
InChIKeyMUELDNCCZZVKAB-UHFFFAOYSA-N
XLogP14.07
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.86
LogP ≤ 514.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,15-diphenyl-18-(9-phenylcarbazol-3-yl)-21-thia-2,15-diazapentacyclo[14.3.1.17,10.03,8.09,14]henicosa-1(20),3(8),4,6,9(14),10,12,16,18-nonaene with MolForge

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Related Compounds

3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118148116
2,15,21-triphenyl-18-(9-phenylcarbazol-2-yl)-2,15,21-triazapentacyclo[14.3.1.17,10.03,8.09,14]henicosa-1(20),3,5,7,9,11,13,16,18-nonaene
CID 139379924
3-(9-dibenzothiophen-1-ylcarbazol-3-yl)-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-(8-phenyldibenzothiophen-1-yl)carbazole
CID 165095044
3-(1-methyldibenzothiophen-3-yl)-9-phenylcarbazole
CID 147051964
3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)-9-phenylcarbazole
CID 138474901
9-dibenzothiophen-1-yl-3-(9-dibenzothiophen-1-ylcarbazol-3-yl)carbazole
CID 90294485
3-dibenzothiophen-3-yl-9-phenylcarbazole
CID 121324897
3-[9-(9-phenyldibenzothiophen-4-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 174245078
3-[9-(3-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 138475005
9-phenyl-3-[1-(9-phenylcarbazol-3-yl)dibenzothiophen-3-yl]carbazole
CID 158654712
14-[4-[4-[3-(3-phenylphenyl)carbazol-9-yl]phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 167193582
3-dibenzothiophen-2-yl-9-(3,5-diphenylphenyl)carbazole;3-dibenzothiophen-2-yl-9-[4-(4-phenylphenyl)phenyl]carbazole;3-dibenzothiophen-2-yl-9-[3-[3-(3-phenylphenyl)phenyl]phenyl]carbazole
CID 158633685

Frequently Asked Questions

What is the IUPAC name of 2,15-diphenyl-18-(9-phenylcarbazol-3-yl)-21-thia-2,15-diazapentacyclo[14.3.1.17,10.03,8.09,14]henicosa-1(20),3(8),4,6,9(14),10,12,16,18-nonaene?
The IUPAC name of 2,15-diphenyl-18-(9-phenylcarbazol-3-yl)-21-thia-2,15-diazapentacyclo[14.3.1.17,10.03,8.09,14]henicosa-1(20),3(8),4,6,9(14),10,12,16,18-nonaene (CID 139380005) is 2,15-diphenyl-18-(9-phenylcarbazol-3-yl)-21-thia-2,15-diazapentacyclo[14.3.1.17,10.03,8.09,14]henicosa-1(20),3(8),4,6,9(14),10,12,16,18-nonaene.
What is the SMILES notation for 2,15-diphenyl-18-(9-phenylcarbazol-3-yl)-21-thia-2,15-diazapentacyclo[14.3.1.17,10.03,8.09,14]henicosa-1(20),3(8),4,6,9(14),10,12,16,18-nonaene?
The canonical SMILES for 2,15-diphenyl-18-(9-phenylcarbazol-3-yl)-21-thia-2,15-diazapentacyclo[14.3.1.17,10.03,8.09,14]henicosa-1(20),3(8),4,6,9(14),10,12,16,18-nonaene is c1ccc(N2c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc(c3)N(c3ccccc3)c3cccc4sc5cccc2c5c34)cc1.
What is the InChIKey of 2,15-diphenyl-18-(9-phenylcarbazol-3-yl)-21-thia-2,15-diazapentacyclo[14.3.1.17,10.03,8.09,14]henicosa-1(20),3(8),4,6,9(14),10,12,16,18-nonaene?
The InChIKey is MUELDNCCZZVKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3S/c1-4-14-34(15-5-1)49-37-28-33(32-26-27-42-40(30-32)39-20-10-11-21-41(39)51(42)36-18-8-3-9-19-36)29-38(31-37)50(35-16-6-2-7-17-35)44-23-13-25-46-48(44)47-43(49)22-12-24-45(47)52-46/h1-31H.
What are the key properties of 2,15-diphenyl-18-(9-phenylcarbazol-3-yl)-21-thia-2,15-diazapentacyclo[14.3.1.17,10.03,8.09,14]henicosa-1(20),3(8),4,6,9(14),10,12,16,18-nonaene?
2,15-diphenyl-18-(9-phenylcarbazol-3-yl)-21-thia-2,15-diazapentacyclo[14.3.1.17,10.03,8.09,14]henicosa-1(20),3(8),4,6,9(14),10,12,16,18-nonaene has a molecular weight of 681.86 g/mol, XLogP of 14.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,15-diphenyl-18-(9-phenylcarbazol-3-yl)-21-thia-2,15-diazapentacyclo[14.3.1.17,10.03,8.09,14]henicosa-1(20),3(8),4,6,9(14),10,12,16,18-nonaene is sourced from PubChem (CID 139380005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).