14-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),6,11,15,17,19-octaene

C39H28N4S — CID 134603667

IUPAC14-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),6,11,15,17,19-octaene
SMILESC1=Cc2sc3ccc4c(c5ccccc5n4-c4ccc(C5=NC(c6ccccc6)N=C(c6ccccc6)N5)cc4)c3c2CC1
InChIInChI=1S/C39H28N4S/c1-3-11-25(12-4-1)37-40-38(26-13-5-2-6-14-26)42-39(41-37)27-19-21-28(22-20-27)43-31-17-9-7-15-29(31)35-32(43)23-24-34-36(35)30-16-8-10-18-33(30)44-34/h1-7,9-15,17-24,37H,8,16H2,(H,40,41,42)
InChIKeyFINLUKNQRKVYSM-UHFFFAOYSA-N
MW584.75 g/mol
LogP9.45
Rot. Bonds4

About 14-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),6,11,15,17,19-octaene

14-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),6,11,15,17,19-octaene (PubChem CID 134603667) has the molecular formula C39H28N4S and a molecular weight of 584.75 g/mol. Its IUPAC name is 14-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),6,11,15,17,19-octaene.

Molecular Properties

Compound Name14-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),6,11,15,17,19-octaene
PubChem CID134603667
Molecular FormulaC39H28N4S
Molecular Weight584.75 g/mol
Exact Mass584.20
IUPAC Name14-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),6,11,15,17,19-octaene
SMILESC1=Cc2sc3ccc4c(c5ccccc5n4-c4ccc(C5=NC(c6ccccc6)N=C(c6ccccc6)N5)cc4)c3c2CC1
InChIInChI=1S/C39H28N4S/c1-3-11-25(12-4-1)37-40-38(26-13-5-2-6-14-26)42-39(41-37)27-19-21-28(22-20-27)43-31-17-9-7-15-29(31)35-32(43)23-24-34-36(35)30-16-8-10-18-33(30)44-34/h1-7,9-15,17-24,37H,8,16H2,(H,40,41,42)
InChIKeyFINLUKNQRKVYSM-UHFFFAOYSA-N
XLogP9.45
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.75
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 14-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),6,11,15,17,19-octaene with MolForge

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Related Compounds

6-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]thieno[2,3-c]carbazole
CID 123393594
5-phenyl-12-[4-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]indolo[3,2-c]carbazole
CID 162363414
12-[4-[4-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 166915678
4-[8-(2-dibenzothiophen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-2-yl]-9-phenylcarbazole
CID 163594351
4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole
CID 139556427
14-[2-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]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 174277095
5,9-diphenyl-14-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 174277243
21-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene
CID 142289844
5-(4-phenylphenyl)-10,11-dihydro-[1]benzothiolo[3,2-c]carbazole
CID 144884862
12-[3-[2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 163536905
14-[4-[4-[4-(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-nonaen-14-yl)phenyl]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 167193395
14-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)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 129200115

Frequently Asked Questions

What is the IUPAC name of 14-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),6,11,15,17,19-octaene?
The IUPAC name of 14-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),6,11,15,17,19-octaene (CID 134603667) is 14-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),6,11,15,17,19-octaene.
What is the SMILES notation for 14-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),6,11,15,17,19-octaene?
The canonical SMILES for 14-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),6,11,15,17,19-octaene is C1=Cc2sc3ccc4c(c5ccccc5n4-c4ccc(C5=NC(c6ccccc6)N=C(c6ccccc6)N5)cc4)c3c2CC1.
What is the InChIKey of 14-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),6,11,15,17,19-octaene?
The InChIKey is FINLUKNQRKVYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N4S/c1-3-11-25(12-4-1)37-40-38(26-13-5-2-6-14-26)42-39(41-37)27-19-21-28(22-20-27)43-31-17-9-7-15-29(31)35-32(43)23-24-34-36(35)30-16-8-10-18-33(30)44-34/h1-7,9-15,17-24,37H,8,16H2,(H,40,41,42).
What are the key properties of 14-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),6,11,15,17,19-octaene?
14-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),6,11,15,17,19-octaene has a molecular weight of 584.75 g/mol, XLogP of 9.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),6,11,15,17,19-octaene is sourced from PubChem (CID 134603667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).