14-phenyl-6-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene

C52H31N5S — CID 166010003

IUPAC14-phenyl-6-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
SMILESc1ccc(-c2nc(-c3ccc4c(c3)sc3ccc5c(-c6ccccc6)nc6ccccc6c5c34)nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)n2)cc1
InChIInChI=1S/C52H31N5S/c1-4-14-32(15-5-1)49-40-27-29-45-48(47(40)38-21-10-12-22-42(38)53-49)39-26-24-35(31-46(39)58-45)52-55-50(33-16-6-2-7-17-33)54-51(56-52)34-25-28-44-41(30-34)37-20-11-13-23-43(37)57(44)36-18-8-3-9-19-36/h1-31H
InChIKeyBVCMRIQDUOETJP-UHFFFAOYSA-N
MW757.92 g/mol
LogP13.71
Rot. Bonds5

About 14-phenyl-6-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene

14-phenyl-6-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene (PubChem CID 166010003) has the molecular formula C52H31N5S and a molecular weight of 757.92 g/mol. Its IUPAC name is 14-phenyl-6-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene.

Molecular Properties

Compound Name14-phenyl-6-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
PubChem CID166010003
Molecular FormulaC52H31N5S
Molecular Weight757.92 g/mol
Exact Mass757.23
IUPAC Name14-phenyl-6-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
SMILESc1ccc(-c2nc(-c3ccc4c(c3)sc3ccc5c(-c6ccccc6)nc6ccccc6c5c34)nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)n2)cc1
InChIInChI=1S/C52H31N5S/c1-4-14-32(15-5-1)49-40-27-29-45-48(47(40)38-21-10-12-22-42(38)53-49)39-26-24-35(31-46(39)58-45)52-55-50(33-16-6-2-7-17-33)54-51(56-52)34-25-28-44-41(30-34)37-20-11-13-23-43(37)57(44)36-18-8-3-9-19-36/h1-31H
InChIKeyBVCMRIQDUOETJP-UHFFFAOYSA-N
XLogP13.71
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.92
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14-phenyl-6-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene with MolForge

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Related Compounds

14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129122141
3-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole
CID 168768079
5-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
CID 147806378
6-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
CID 166009881
3-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole
CID 118507992
3-(2,6-diphenyl-4-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 165028245
9-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-3-phenylcarbazole
CID 154624627
18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
CID 166584665
6-dibenzothiophen-3-yl-9-phenyl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 162705058
4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158207930
3-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole
CID 70660998
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-9-phenylcarbazole
CID 154601853

Frequently Asked Questions

What is the IUPAC name of 14-phenyl-6-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?
The IUPAC name of 14-phenyl-6-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene (CID 166010003) is 14-phenyl-6-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene.
What is the SMILES notation for 14-phenyl-6-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?
The canonical SMILES for 14-phenyl-6-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene is c1ccc(-c2nc(-c3ccc4c(c3)sc3ccc5c(-c6ccccc6)nc6ccccc6c5c34)nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)n2)cc1.
What is the InChIKey of 14-phenyl-6-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?
The InChIKey is BVCMRIQDUOETJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N5S/c1-4-14-32(15-5-1)49-40-27-29-45-48(47(40)38-21-10-12-22-42(38)53-49)39-26-24-35(31-46(39)58-45)52-55-50(33-16-6-2-7-17-33)54-51(56-52)34-25-28-44-41(30-34)37-20-11-13-23-43(37)57(44)36-18-8-3-9-19-36/h1-31H.
What are the key properties of 14-phenyl-6-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?
14-phenyl-6-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene has a molecular weight of 757.92 g/mol, XLogP of 13.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-phenyl-6-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene is sourced from PubChem (CID 166010003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).