3-dibenzothiophen-4-yl-9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-4a,9a-dihydrocarbazole

C51H40N4S — CID 145085132

IUPAC3-dibenzothiophen-4-yl-9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-4a,9a-dihydrocarbazole
SMILESC1=CC2C(C=C1c1cccc3c1sc1ccccc13)c1ccccc1N2c1ccc(C2NC(c3ccccc3)NC(c3cccc(-c4ccccc4)c3)N2)cc1
InChIInChI=1S/C51H40N4S/c1-3-13-33(14-4-1)36-17-11-18-38(31-36)51-53-49(34-15-5-2-6-16-34)52-50(54-51)35-25-28-39(29-26-35)55-45-23-9-7-19-41(45)44-32-37(27-30-46(44)55)40-21-12-22-43-42-20-8-10-24-47(42)56-48(40)43/h1-32,44,46,49-54H
InChIKeyPYEZHCMPLZBURM-UHFFFAOYSA-N
MW740.98 g/mol
LogP12.16
Rot. Bonds6

About 3-dibenzothiophen-4-yl-9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-4a,9a-dihydrocarbazole

3-dibenzothiophen-4-yl-9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-4a,9a-dihydrocarbazole (PubChem CID 145085132) has the molecular formula C51H40N4S and a molecular weight of 740.98 g/mol. Its IUPAC name is 3-dibenzothiophen-4-yl-9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-4a,9a-dihydrocarbazole.

Molecular Properties

Compound Name3-dibenzothiophen-4-yl-9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-4a,9a-dihydrocarbazole
PubChem CID145085132
Molecular FormulaC51H40N4S
Molecular Weight740.98 g/mol
Exact Mass740.30
IUPAC Name3-dibenzothiophen-4-yl-9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-4a,9a-dihydrocarbazole
SMILESC1=CC2C(C=C1c1cccc3c1sc1ccccc13)c1ccccc1N2c1ccc(C2NC(c3ccccc3)NC(c3cccc(-c4ccccc4)c3)N2)cc1
InChIInChI=1S/C51H40N4S/c1-3-13-33(14-4-1)36-17-11-18-38(31-36)51-53-49(34-15-5-2-6-16-34)52-50(54-51)35-25-28-39(29-26-35)55-45-23-9-7-19-41(45)44-32-37(27-30-46(44)55)40-21-12-22-43-42-20-8-10-24-47(42)56-48(40)43/h1-32,44,46,49-54H
InChIKeyPYEZHCMPLZBURM-UHFFFAOYSA-N
XLogP12.16
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.98
LogP ≤ 512.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
CID 146544028
3-dibenzofuran-4-yl-9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4a,9a-dihydrocarbazole
CID 170137084
6-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydropyrimidine
CID 126517851
9-phenyl-3-[2-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)phenyl]carbazole
CID 130180361
2-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-2-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-9-dibenzothiophen-4-yl-4a,9a-dihydrocarbazole
CID 139555157
3-(9H-fluoren-3-yl)-9-phenyl-4a,9a-dihydrocarbazole;3-(6-naphthalen-1-yl-9H-fluoren-3-yl)-9-phenyl-4a,9a-dihydrocarbazole;9-phenyl-3-(6-phenyl-9H-fluoren-3-yl)-4a,9a-dihydrocarbazole;9-phenyl-3-[6-(2-phenylphenyl)-9H-fluoren-3-yl]-4a,9a-dihydrocarbazole;9-phenyl-3-[6-(3-phenylphenyl)-9H-fluoren-3-yl]-4a,9a-dihydrocarbazole;9-phenyl-3-[6-(4-phenylphenyl)-9H-fluoren-3-yl]-4a,9a-dihydrocarbazole
CID 162048900
5,9-diphenyl-3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazole
CID 174252041
2-dibenzofuran-4-yl-4-(8-dibenzothiophen-4-yl-3,4,5a,9a-tetrahydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
CID 146544027
2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazinane
CID 146541785
3-[9-(9,9-dimethylfluoren-2-yl)-4a,9a-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 149382960
6-[3-[9-[3-(4-phenylphenyl)phenyl]carbazol-3-yl]-4a,9a-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol
CID 144560235
2-dibenzofuran-1-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
CID 146541996

Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-4-yl-9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-4a,9a-dihydrocarbazole?
The IUPAC name of 3-dibenzothiophen-4-yl-9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-4a,9a-dihydrocarbazole (CID 145085132) is 3-dibenzothiophen-4-yl-9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-4a,9a-dihydrocarbazole.
What is the SMILES notation for 3-dibenzothiophen-4-yl-9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-4a,9a-dihydrocarbazole?
The canonical SMILES for 3-dibenzothiophen-4-yl-9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-4a,9a-dihydrocarbazole is C1=CC2C(C=C1c1cccc3c1sc1ccccc13)c1ccccc1N2c1ccc(C2NC(c3ccccc3)NC(c3cccc(-c4ccccc4)c3)N2)cc1.
What is the InChIKey of 3-dibenzothiophen-4-yl-9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-4a,9a-dihydrocarbazole?
The InChIKey is PYEZHCMPLZBURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40N4S/c1-3-13-33(14-4-1)36-17-11-18-38(31-36)51-53-49(34-15-5-2-6-16-34)52-50(54-51)35-25-28-39(29-26-35)55-45-23-9-7-19-41(45)44-32-37(27-30-46(44)55)40-21-12-22-43-42-20-8-10-24-47(42)56-48(40)43/h1-32,44,46,49-54H.
What are the key properties of 3-dibenzothiophen-4-yl-9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-4a,9a-dihydrocarbazole?
3-dibenzothiophen-4-yl-9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-4a,9a-dihydrocarbazole has a molecular weight of 740.98 g/mol, XLogP of 12.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzothiophen-4-yl-9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-4a,9a-dihydrocarbazole is sourced from PubChem (CID 145085132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).