4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene

C53H32N6S — CID 176627409

IUPAC4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc(-c3ccc4c(c3)-n3c5c(cccc5c5c6ccccc6n(-c6ccccc6)c53)S4)n2)cc1
InChIInChI=1S/C53H32N6S/c1-3-14-33(15-4-1)50-54-51(34-26-29-37(30-27-34)57-42-22-10-7-18-38(42)39-19-8-11-23-43(39)57)56-52(55-50)35-28-31-46-45(32-35)59-49-41(21-13-25-47(49)60-46)48-40-20-9-12-24-44(40)58(53(48)59)36-16-5-2-6-17-36/h1-32H
InChIKeyVLSDGZFBEPZBMM-UHFFFAOYSA-N
MW784.95 g/mol
LogP13.48
Rot. Bonds5

About 4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene

4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene (PubChem CID 176627409) has the molecular formula C53H32N6S and a molecular weight of 784.95 g/mol. Its IUPAC name is 4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene.

Molecular Properties

Compound Name4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
PubChem CID176627409
Molecular FormulaC53H32N6S
Molecular Weight784.95 g/mol
Exact Mass784.24
IUPAC Name4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc(-c3ccc4c(c3)-n3c5c(cccc5c5c6ccccc6n(-c6ccccc6)c53)S4)n2)cc1
InChIInChI=1S/C53H32N6S/c1-3-14-33(15-4-1)50-54-51(34-26-29-37(30-27-34)57-42-22-10-7-18-38(42)39-19-8-11-23-43(39)57)56-52(55-50)35-28-31-46-45(32-35)59-49-41(21-13-25-47(49)60-46)48-40-20-9-12-24-44(40)58(53(48)59)36-16-5-2-6-17-36/h1-32H
InChIKeyVLSDGZFBEPZBMM-UHFFFAOYSA-N
XLogP13.48
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.95
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene with MolForge

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Related Compounds

4-[4-naphthalen-2-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
CID 176627489
18-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene
CID 176627532
4-[4-(4-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
CID 176627598
21-phenyl-5-[3-[4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
CID 176627748
21-phenyl-4-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
CID 176627417
21-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627395
4-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
CID 176627994
6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627610
17-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene
CID 176627350
21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627234
17-[4-dibenzofuran-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15(20),16,18-decaene
CID 176627400
21-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627308

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene?
The IUPAC name of 4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene (CID 176627409) is 4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene.
What is the SMILES notation for 4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene?
The canonical SMILES for 4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene is c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc(-c3ccc4c(c3)-n3c5c(cccc5c5c6ccccc6n(-c6ccccc6)c53)S4)n2)cc1.
What is the InChIKey of 4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene?
The InChIKey is VLSDGZFBEPZBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N6S/c1-3-14-33(15-4-1)50-54-51(34-26-29-37(30-27-34)57-42-22-10-7-18-38(42)39-19-8-11-23-43(39)57)56-52(55-50)35-28-31-46-45(32-35)59-49-41(21-13-25-47(49)60-46)48-40-20-9-12-24-44(40)58(53(48)59)36-16-5-2-6-17-36/h1-32H.
What are the key properties of 4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene?
4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene has a molecular weight of 784.95 g/mol, XLogP of 13.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene is sourced from PubChem (CID 176627409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).