11-[7-[2-(4-methylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]dibenzothiophen-4-yl]-5-phenylbenzo[a]carbazole

C50H36N4S — CID 170117464

IUPAC11-[7-[2-(4-methylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]dibenzothiophen-4-yl]-5-phenylbenzo[a]carbazole
SMILESCC1C=CC(C2=NC(c3ccc4c(c3)sc3c(-n5c6ccccc6c6cc(-c7ccccc7)c7ccccc7c65)cccc34)N=C(c3ccccc3)N2)=CC1
InChIInChI=1S/C50H36N4S/c1-31-23-25-34(26-24-31)49-51-48(33-15-6-3-7-16-33)52-50(53-49)35-27-28-38-40-20-12-22-44(47(40)55-45(38)29-35)54-43-21-11-10-18-37(43)42-30-41(32-13-4-2-5-14-32)36-17-8-9-19-39(36)46(42)54/h2-23,25-31,50H,24H2,1H3,(H,51,52,53)
InChIKeyHPVGANDPDWAHHA-UHFFFAOYSA-N
MW724.93 g/mol
LogP12.94
Rot. Bonds5

About 11-[7-[2-(4-methylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]dibenzothiophen-4-yl]-5-phenylbenzo[a]carbazole

11-[7-[2-(4-methylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]dibenzothiophen-4-yl]-5-phenylbenzo[a]carbazole (PubChem CID 170117464) has the molecular formula C50H36N4S and a molecular weight of 724.93 g/mol. Its IUPAC name is 11-[7-[2-(4-methylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]dibenzothiophen-4-yl]-5-phenylbenzo[a]carbazole.

Molecular Properties

Compound Name11-[7-[2-(4-methylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]dibenzothiophen-4-yl]-5-phenylbenzo[a]carbazole
PubChem CID170117464
Molecular FormulaC50H36N4S
Molecular Weight724.93 g/mol
Exact Mass724.27
IUPAC Name11-[7-[2-(4-methylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]dibenzothiophen-4-yl]-5-phenylbenzo[a]carbazole
SMILESCC1C=CC(C2=NC(c3ccc4c(c3)sc3c(-n5c6ccccc6c6cc(-c7ccccc7)c7ccccc7c65)cccc34)N=C(c3ccccc3)N2)=CC1
InChIInChI=1S/C50H36N4S/c1-31-23-25-34(26-24-31)49-51-48(33-15-6-3-7-16-33)52-50(53-49)35-27-28-38-40-20-12-22-44(47(40)55-45(38)29-35)54-43-21-11-10-18-37(43)42-30-41(32-13-4-2-5-14-32)36-17-8-9-19-39(36)46(42)54/h2-23,25-31,50H,24H2,1H3,(H,51,52,53)
InChIKeyHPVGANDPDWAHHA-UHFFFAOYSA-N
XLogP12.94
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.93
LogP ≤ 512.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-[7-[2-(4-methylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]dibenzothiophen-4-yl]-5-phenylbenzo[a]carbazole with MolForge

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Related Compounds

2-[3-(9-dibenzothiophen-4-ylcarbazol-4-yl)phenyl]-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 166659905
5-[4-[2,6-bis(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzothiophen-4-ylphenyl]benzo[b]carbazole
CID 155475191
2-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-1-yl-4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-1,4-dihydro-1,3,5-triazine
CID 167044861
9-[4-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-6-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-1-phenylcarbazole
CID 163513033
3-dibenzothiophen-4-yl-9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-dihydrocarbazole
CID 144821309
4-phenyl-12-[2-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-[1]benzofuro[3,2-a]carbazole
CID 167233528
11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]benzo[a]carbazole
CID 170412166
12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyldibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole
CID 156574802
8-(9-dibenzothiophen-4-ylcarbazol-3-yl)-11-(4-phenylnaphthalen-1-yl)benzo[a]carbazole
CID 167243659
12-[7-(4-methyl-2-naphthalen-2-yl-6-phenyl-1H-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 170117465
7-cyclohexa-1,3-dien-1-yl-4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-[1]benzothiolo[2,3-b]carbazole
CID 118204248
12-dibenzothiophen-4-yl-5-(3,5-diphenylphenyl)indolo[3,2-c]carbazole
CID 171414814

Frequently Asked Questions

What is the IUPAC name of 11-[7-[2-(4-methylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]dibenzothiophen-4-yl]-5-phenylbenzo[a]carbazole?
The IUPAC name of 11-[7-[2-(4-methylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]dibenzothiophen-4-yl]-5-phenylbenzo[a]carbazole (CID 170117464) is 11-[7-[2-(4-methylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]dibenzothiophen-4-yl]-5-phenylbenzo[a]carbazole.
What is the SMILES notation for 11-[7-[2-(4-methylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]dibenzothiophen-4-yl]-5-phenylbenzo[a]carbazole?
The canonical SMILES for 11-[7-[2-(4-methylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]dibenzothiophen-4-yl]-5-phenylbenzo[a]carbazole is CC1C=CC(C2=NC(c3ccc4c(c3)sc3c(-n5c6ccccc6c6cc(-c7ccccc7)c7ccccc7c65)cccc34)N=C(c3ccccc3)N2)=CC1.
What is the InChIKey of 11-[7-[2-(4-methylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]dibenzothiophen-4-yl]-5-phenylbenzo[a]carbazole?
The InChIKey is HPVGANDPDWAHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N4S/c1-31-23-25-34(26-24-31)49-51-48(33-15-6-3-7-16-33)52-50(53-49)35-27-28-38-40-20-12-22-44(47(40)55-45(38)29-35)54-43-21-11-10-18-37(43)42-30-41(32-13-4-2-5-14-32)36-17-8-9-19-39(36)46(42)54/h2-23,25-31,50H,24H2,1H3,(H,51,52,53).
What are the key properties of 11-[7-[2-(4-methylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]dibenzothiophen-4-yl]-5-phenylbenzo[a]carbazole?
11-[7-[2-(4-methylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]dibenzothiophen-4-yl]-5-phenylbenzo[a]carbazole has a molecular weight of 724.93 g/mol, XLogP of 12.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[7-[2-(4-methylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]dibenzothiophen-4-yl]-5-phenylbenzo[a]carbazole is sourced from PubChem (CID 170117464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).