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

C45H30N4S — CID 174277095

IUPAC14-[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
SMILESc1ccc(C2=NC(c3ccccc3-n3c4ccccc4c4c5c(ccc43)sc3ccccc35)N=C(c3ccc(-c4ccccc4)cc3)N2)cc1
InChIInChI=1S/C45H30N4S/c1-3-13-29(14-4-1)30-23-25-32(26-24-30)44-46-43(31-15-5-2-6-16-31)47-45(48-44)34-18-8-11-21-37(34)49-36-20-10-7-17-33(36)41-38(49)27-28-40-42(41)35-19-9-12-22-39(35)50-40/h1-28,45H,(H,46,47,48)
InChIKeyZFKMDYIEEHVODH-UHFFFAOYSA-N
MW658.83 g/mol
LogP11.31
Rot. Bonds5

About 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

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 (PubChem CID 174277095) has the molecular formula C45H30N4S and a molecular weight of 658.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-[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
PubChem CID174277095
Molecular FormulaC45H30N4S
Molecular Weight658.83 g/mol
Exact Mass658.22
IUPAC Name14-[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
SMILESc1ccc(C2=NC(c3ccccc3-n3c4ccccc4c4c5c(ccc43)sc3ccccc35)N=C(c3ccc(-c4ccccc4)cc3)N2)cc1
InChIInChI=1S/C45H30N4S/c1-3-13-29(14-4-1)30-23-25-32(26-24-30)44-46-43(31-15-5-2-6-16-31)47-45(48-44)34-18-8-11-21-37(34)49-36-20-10-7-17-33(36)41-38(49)27-28-40-42(41)35-19-9-12-22-39(35)50-40/h1-28,45H,(H,46,47,48)
InChIKeyZFKMDYIEEHVODH-UHFFFAOYSA-N
XLogP11.31
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.83
LogP ≤ 511.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

11-phenyl-5-[2-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-[1]benzofuro[3,2-c]carbazole
CID 167233530
3,6-diphenyl-9-[2-(2-phenyl-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]carbazole
CID 170067682
4-[8-(2-dibenzothiophen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-2-yl]-9-phenylcarbazole
CID 163594351
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-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenylphenyl]-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 153460114
9-dibenzothiophen-1-yl-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 166961037
14-[3-[6-phenyl-2-(4-phenylphenyl)-1,2-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 170106111
5-[9-[2-(6-dibenzothiophen-1-yl-4-phenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-2,9-diphenylcarbazole
CID 174273713
6-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]thieno[2,3-c]carbazole
CID 123393594
9-dibenzothiophen-1-yl-14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 166961335
14-[4-[4-[3-(3-phenylphenyl)carbazol-9-yl]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 167193582
14-phenyl-18-(4-phenylphenyl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 122593601

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(C2=NC(c3ccccc3-n3c4ccccc4c4c5c(ccc43)sc3ccccc35)N=C(c3ccc(-c4ccccc4)cc3)N2)cc1.
What is the InChIKey of 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?
The InChIKey is ZFKMDYIEEHVODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4S/c1-3-13-29(14-4-1)30-23-25-32(26-24-30)44-46-43(31-15-5-2-6-16-31)47-45(48-44)34-18-8-11-21-37(34)49-36-20-10-7-17-33(36)41-38(49)27-28-40-42(41)35-19-9-12-22-39(35)50-40/h1-28,45H,(H,46,47,48).
What are the key properties of 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?
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 has a molecular weight of 658.83 g/mol, XLogP of 11.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174277095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).