10-phenyl-4-[9-phenyl-6-[3-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl]carbazol-3-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

C50H29N5OS — CID 147198905

IUPAC10-phenyl-4-[9-phenyl-6-[3-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl]carbazol-3-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESc1ccc(-c2ccnc3c2oc2ccc(-c4ccc5c(c4)c4cc(-c6cccc(-c7ccc8sc9cccnc9c8n7)c6)ccc4n5-c4ccccc4)nc23)cc1
InChIInChI=1S/C50H29N5OS/c1-3-9-30(10-4-1)36-24-26-52-49-46-43(56-50(36)49)22-18-39(53-46)34-17-21-42-38(29-34)37-28-32(16-20-41(37)55(42)35-13-5-2-6-14-35)31-11-7-12-33(27-31)40-19-23-45-48(54-40)47-44(57-45)15-8-25-51-47/h1-29H
InChIKeyCCXPTWSZCGJMFE-UHFFFAOYSA-N
MW747.88 g/mol
LogP13.30
Rot. Bonds5

About 10-phenyl-4-[9-phenyl-6-[3-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl]carbazol-3-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

10-phenyl-4-[9-phenyl-6-[3-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl]carbazol-3-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 147198905) has the molecular formula C50H29N5OS and a molecular weight of 747.88 g/mol. Its IUPAC name is 10-phenyl-4-[9-phenyl-6-[3-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl]carbazol-3-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

Compound Name10-phenyl-4-[9-phenyl-6-[3-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl]carbazol-3-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
PubChem CID147198905
Molecular FormulaC50H29N5OS
Molecular Weight747.88 g/mol
Exact Mass747.21
IUPAC Name10-phenyl-4-[9-phenyl-6-[3-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl]carbazol-3-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESc1ccc(-c2ccnc3c2oc2ccc(-c4ccc5c(c4)c4cc(-c6cccc(-c7ccc8sc9cccnc9c8n7)c6)ccc4n5-c4ccccc4)nc23)cc1
InChIInChI=1S/C50H29N5OS/c1-3-9-30(10-4-1)36-24-26-52-49-46-43(56-50(36)49)22-18-39(53-46)34-17-21-42-38(29-34)37-28-32(16-20-41(37)55(42)35-13-5-2-6-14-35)31-11-7-12-33(27-31)40-19-23-45-48(54-40)47-44(57-45)15-8-25-51-47/h1-29H
InChIKeyCCXPTWSZCGJMFE-UHFFFAOYSA-N
XLogP13.30
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.88
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 10-phenyl-4-[9-phenyl-6-[3-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl]carbazol-3-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene with MolForge

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Related Compounds

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2-[5-[5-[6-(1,3-Benzoxazol-2-yl)-3-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzoxazole
CID 23432476
8-(3-Dibenzofuran-2-yl-5-dibenzothiophen-2-ylphenyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 57544260
5-[3-(3-Carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 57703161
4,6,10,12-Tetrakis(5-phenylpyrido[4,3-b]indol-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 58059088
6-[4-[3-(8-Carbazol-9-yldibenzofuran-4-yl)carbazol-9-yl]-8-(8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)dibenzofuran-2-yl]-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 58099555
6,10-Bis(5-phenylpyrido[4,3-b]indol-8-yl)-4,12-bis[3-(5-phenylpyrido[4,3-b]indol-8-yl)phenyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 58099557
6-Carbazol-9-yl-10-[2-[8-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-4-yl]phenyl]-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 58099690
8-(3,4,8,12,13-Pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-6-[9-[8-(3,4,8,12,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,12-pentaen-8-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[2,3-d]pyridazine
CID 70805800
6-[3-[3-[3-(2-Carbazol-9-ylpentan-2-yl)carbazol-9-yl]pentan-3-yl]carbazol-9-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 70998803
6-[4-[3-(8-Carbazol-9-yldibenzofuran-4-yl)-1,2-dihydrocarbazol-9-yl]-8-(8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-6-yl)dibenzofuran-2-yl]-8-thia-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 87766443

Frequently Asked Questions

What is the IUPAC name of 10-phenyl-4-[9-phenyl-6-[3-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl]carbazol-3-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The IUPAC name of 10-phenyl-4-[9-phenyl-6-[3-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl]carbazol-3-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 147198905) is 10-phenyl-4-[9-phenyl-6-[3-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl]carbazol-3-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.
What is the SMILES notation for 10-phenyl-4-[9-phenyl-6-[3-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl]carbazol-3-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The canonical SMILES for 10-phenyl-4-[9-phenyl-6-[3-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl]carbazol-3-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is c1ccc(-c2ccnc3c2oc2ccc(-c4ccc5c(c4)c4cc(-c6cccc(-c7ccc8sc9cccnc9c8n7)c6)ccc4n5-c4ccccc4)nc23)cc1.
What is the InChIKey of 10-phenyl-4-[9-phenyl-6-[3-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl]carbazol-3-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The InChIKey is CCXPTWSZCGJMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N5OS/c1-3-9-30(10-4-1)36-24-26-52-49-46-43(56-50(36)49)22-18-39(53-46)34-17-21-42-38(29-34)37-28-32(16-20-41(37)55(42)35-13-5-2-6-14-35)31-11-7-12-33(27-31)40-19-23-45-48(54-40)47-44(57-45)15-8-25-51-47/h1-29H.
What are the key properties of 10-phenyl-4-[9-phenyl-6-[3-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl]carbazol-3-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
10-phenyl-4-[9-phenyl-6-[3-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl]carbazol-3-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 747.88 g/mol, XLogP of 13.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-4-[9-phenyl-6-[3-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenyl]carbazol-3-yl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 147198905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).