5-[2-[2-(4b,8a-dihydrophenanthren-9-yl)-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-(3,4-dihydrocarbazol-9-yl)-10,10a-dihydrobenzo[b]carbazole

C57H45N5 — CID 139570044

IUPAC5-[2-[2-(4b,8a-dihydrophenanthren-9-yl)-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-(3,4-dihydrocarbazol-9-yl)-10,10a-dihydrobenzo[b]carbazole
SMILESC1=CCC(C2=NC(c3ccccc3-n3c4c(c5ccccc53)=CC3CC(n5c6c(c7ccccc75)CCC=C6)=CC=C3C=4)N=C(C3=Cc4ccccc4C4C=CC=CC34)N2)C=C1
InChIInChI=1S/C57H45N5/c1-2-16-36(17-3-1)55-58-56(60-57(59-55)49-33-38-18-4-5-19-41(38)42-20-6-7-21-43(42)49)47-25-11-15-29-53(47)62-52-28-14-10-24-46(52)48-34-39-32-40(31-30-37(39)35-54(48)62)61-50-26-12-8-22-44(50)45-23-9-13-27-51(45)61/h1-8,10-16,18-22,24-31,33-36,39,42-43,56H,9,17,23,32H2,(H,58,59,60)
InChIKeyVVNGLLBUVASXEZ-UHFFFAOYSA-N
MW800.02 g/mol
LogP11.06
Rot. Bonds5

About 5-[2-[2-(4b,8a-dihydrophenanthren-9-yl)-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-(3,4-dihydrocarbazol-9-yl)-10,10a-dihydrobenzo[b]carbazole

5-[2-[2-(4b,8a-dihydrophenanthren-9-yl)-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-(3,4-dihydrocarbazol-9-yl)-10,10a-dihydrobenzo[b]carbazole (PubChem CID 139570044) has the molecular formula C57H45N5 and a molecular weight of 800.02 g/mol. Its IUPAC name is 5-[2-[2-(4b,8a-dihydrophenanthren-9-yl)-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-(3,4-dihydrocarbazol-9-yl)-10,10a-dihydrobenzo[b]carbazole.

Molecular Properties

Compound Name5-[2-[2-(4b,8a-dihydrophenanthren-9-yl)-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-(3,4-dihydrocarbazol-9-yl)-10,10a-dihydrobenzo[b]carbazole
PubChem CID139570044
Molecular FormulaC57H45N5
Molecular Weight800.02 g/mol
Exact Mass799.37
IUPAC Name5-[2-[2-(4b,8a-dihydrophenanthren-9-yl)-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-(3,4-dihydrocarbazol-9-yl)-10,10a-dihydrobenzo[b]carbazole
SMILESC1=CCC(C2=NC(c3ccccc3-n3c4c(c5ccccc53)=CC3CC(n5c6c(c7ccccc75)CCC=C6)=CC=C3C=4)N=C(C3=Cc4ccccc4C4C=CC=CC34)N2)C=C1
InChIInChI=1S/C57H45N5/c1-2-16-36(17-3-1)55-58-56(60-57(59-55)49-33-38-18-4-5-19-41(38)42-20-6-7-21-43(42)49)47-25-11-15-29-53(47)62-52-28-14-10-24-46(52)48-34-39-32-40(31-30-37(39)35-54(48)62)61-50-26-12-8-22-44(50)45-23-9-13-27-51(45)61/h1-8,10-16,18-22,24-31,33-36,39,42-43,56H,9,17,23,32H2,(H,58,59,60)
InChIKeyVVNGLLBUVASXEZ-UHFFFAOYSA-N
XLogP11.06
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.02
LogP ≤ 511.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[2-[2-(4b,8a-dihydrophenanthren-9-yl)-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-(3,4-dihydrocarbazol-9-yl)-10,10a-dihydrobenzo[b]carbazole with MolForge

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Related Compounds

9-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,4-dihydrocarbazole
CID 137401527
3-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile
CID 167280225
(10Z,12Z)-8-[3-(3,4-dihydrocarbazol-9-yl)phenyl]-8-azatricyclo[7.4.2.02,7]pentadeca-2,4,6,10,12-pentaen-14-yne
CID 167114097
4-(4a,9a-dihydrocarbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-N-[4-(3,4-dihydrocarbazol-9-yl)phenyl]aniline
CID 146413450
5-[3-[2-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-7-phenylindolo[2,3-b]carbazole
CID 144947118
7-[5-[5-[4-(4a,10a-dihydrophenanthren-9-yl)-6-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-4a,5-dihydronaphthalen-2-yl]-3,4,10,10a-tetrahydrobenzo[b]carbazol-2-yl]benzo[c]carbazole
CID 139569871
9-[2-[2-[2-(3,4-dihydrocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole
CID 130218112
9-[9-[4-[4-[7-(1,2,3,4-tetrahydrocarbazol-9-yl)-1,2,5,6-tetrahydrocarbazol-9-yl]phenyl]phenyl]-1,2,3,4,5,6-hexahydrocarbazol-2-yl]-4a,9a-dihydrocarbazole
CID 166943266
6-[9-(7-cyclohexa-2,4-dien-1-yl-9,9-dimethylfluoren-2-yl)-5,6-dihydrocarbazol-3-yl]-9-phenyl-3,4-dihydrocarbazole;ethane
CID 144579160
9-[4-[10-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]anthracen-9-yl]cyclohexa-2,4-dien-1-yl]-3,4-dihydrocarbazole
CID 142867894
9-(6-triphenylen-2-ylnaphthalen-2-yl)-3,4-dihydrocarbazole
CID 123813680
5-[6-(9-cyclohexa-1,5-dien-1-yl-3,4,5,6-tetrahydrocarbazol-3-yl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 147988073

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(4b,8a-dihydrophenanthren-9-yl)-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-(3,4-dihydrocarbazol-9-yl)-10,10a-dihydrobenzo[b]carbazole?
The IUPAC name of 5-[2-[2-(4b,8a-dihydrophenanthren-9-yl)-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-(3,4-dihydrocarbazol-9-yl)-10,10a-dihydrobenzo[b]carbazole (CID 139570044) is 5-[2-[2-(4b,8a-dihydrophenanthren-9-yl)-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-(3,4-dihydrocarbazol-9-yl)-10,10a-dihydrobenzo[b]carbazole.
What is the SMILES notation for 5-[2-[2-(4b,8a-dihydrophenanthren-9-yl)-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-(3,4-dihydrocarbazol-9-yl)-10,10a-dihydrobenzo[b]carbazole?
The canonical SMILES for 5-[2-[2-(4b,8a-dihydrophenanthren-9-yl)-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-(3,4-dihydrocarbazol-9-yl)-10,10a-dihydrobenzo[b]carbazole is C1=CCC(C2=NC(c3ccccc3-n3c4c(c5ccccc53)=CC3CC(n5c6c(c7ccccc75)CCC=C6)=CC=C3C=4)N=C(C3=Cc4ccccc4C4C=CC=CC34)N2)C=C1.
What is the InChIKey of 5-[2-[2-(4b,8a-dihydrophenanthren-9-yl)-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-(3,4-dihydrocarbazol-9-yl)-10,10a-dihydrobenzo[b]carbazole?
The InChIKey is VVNGLLBUVASXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H45N5/c1-2-16-36(17-3-1)55-58-56(60-57(59-55)49-33-38-18-4-5-19-41(38)42-20-6-7-21-43(42)49)47-25-11-15-29-53(47)62-52-28-14-10-24-46(52)48-34-39-32-40(31-30-37(39)35-54(48)62)61-50-26-12-8-22-44(50)45-23-9-13-27-51(45)61/h1-8,10-16,18-22,24-31,33-36,39,42-43,56H,9,17,23,32H2,(H,58,59,60).
What are the key properties of 5-[2-[2-(4b,8a-dihydrophenanthren-9-yl)-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-(3,4-dihydrocarbazol-9-yl)-10,10a-dihydrobenzo[b]carbazole?
5-[2-[2-(4b,8a-dihydrophenanthren-9-yl)-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-(3,4-dihydrocarbazol-9-yl)-10,10a-dihydrobenzo[b]carbazole has a molecular weight of 800.02 g/mol, XLogP of 11.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(4b,8a-dihydrophenanthren-9-yl)-6-cyclohexa-2,4-dien-1-yl-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-(3,4-dihydrocarbazol-9-yl)-10,10a-dihydrobenzo[b]carbazole is sourced from PubChem (CID 139570044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).