10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2,4,6,8(22),9,11,13(21),15,17,19-decaene

C47H27N5S — CID 163298516

IUPAC10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2,4,6,8(22),9,11,13(21),15,17,19-decaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5cc6c7ccccc7n7c6c(c5)c5sc6ccccc6c57)ccc43)n2)cc1
InChIInChI=1S/C47H27N5S/c1-3-13-28(14-4-1)45-48-46(29-15-5-2-6-16-29)50-47(49-45)51-38-20-10-7-17-32(38)35-25-30(23-24-40(35)51)31-26-36-33-18-8-11-21-39(33)52-42(36)37(27-31)44-43(52)34-19-9-12-22-41(34)53-44/h1-27H
InChIKeyGIAKYBBGOALUEG-UHFFFAOYSA-N
MW693.84 g/mol
LogP12.33
Rot. Bonds4

About 10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2,4,6,8(22),9,11,13(21),15,17,19-decaene

10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2,4,6,8(22),9,11,13(21),15,17,19-decaene (PubChem CID 163298516) has the molecular formula C47H27N5S and a molecular weight of 693.84 g/mol. Its IUPAC name is 10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2,4,6,8(22),9,11,13(21),15,17,19-decaene.

Molecular Properties

Compound Name10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2,4,6,8(22),9,11,13(21),15,17,19-decaene
PubChem CID163298516
Molecular FormulaC47H27N5S
Molecular Weight693.84 g/mol
Exact Mass693.20
IUPAC Name10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2,4,6,8(22),9,11,13(21),15,17,19-decaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5cc6c7ccccc7n7c6c(c5)c5sc6ccccc6c57)ccc43)n2)cc1
InChIInChI=1S/C47H27N5S/c1-3-13-28(14-4-1)45-48-46(29-15-5-2-6-16-29)50-47(49-45)51-38-20-10-7-17-32(38)35-25-30(23-24-40(35)51)31-26-36-33-18-8-11-21-39(33)52-42(36)37(27-31)44-43(52)34-19-9-12-22-41(34)53-44/h1-27H
InChIKeyGIAKYBBGOALUEG-UHFFFAOYSA-N
XLogP12.33
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.84
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2,4,6,8(22),9,11,13(21),15,17,19-decaene with MolForge

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Related Compounds

24-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-32-thia-20-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.021,26.027,31]dotriaconta-1(31),2(7),3,5,8(13),9,11,14,16,18,21(26),22,24,27,29-pentadecaene
CID 139574866
10-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 171748647
3-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 171730115
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazole
CID 118507837
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 67701024
3-[9-(2-bromo-1-benzothiophen-3-yl)carbazol-3-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 167072108
6-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 171730146
10-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 118517558
9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylcarbazole
CID 90077403
7-dibenzothiophen-4-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-b]carbazole
CID 166591963
10-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-b]carbazole
CID 171730090
8-phenyl-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 164811888

Frequently Asked Questions

What is the IUPAC name of 10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2,4,6,8(22),9,11,13(21),15,17,19-decaene?
The IUPAC name of 10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2,4,6,8(22),9,11,13(21),15,17,19-decaene (CID 163298516) is 10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2,4,6,8(22),9,11,13(21),15,17,19-decaene.
What is the SMILES notation for 10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2,4,6,8(22),9,11,13(21),15,17,19-decaene?
The canonical SMILES for 10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2,4,6,8(22),9,11,13(21),15,17,19-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5cc6c7ccccc7n7c6c(c5)c5sc6ccccc6c57)ccc43)n2)cc1.
What is the InChIKey of 10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2,4,6,8(22),9,11,13(21),15,17,19-decaene?
The InChIKey is GIAKYBBGOALUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N5S/c1-3-13-28(14-4-1)45-48-46(29-15-5-2-6-16-29)50-47(49-45)51-38-20-10-7-17-32(38)35-25-30(23-24-40(35)51)31-26-36-33-18-8-11-21-39(33)52-42(36)37(27-31)44-43(52)34-19-9-12-22-41(34)53-44/h1-27H.
What are the key properties of 10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2,4,6,8(22),9,11,13(21),15,17,19-decaene?
10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2,4,6,8(22),9,11,13(21),15,17,19-decaene has a molecular weight of 693.84 g/mol, XLogP of 12.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-14-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2,4,6,8(22),9,11,13(21),15,17,19-decaene is sourced from PubChem (CID 163298516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).