5-[4-[2-(1,2,4b,8a-tetrahydrophenanthren-2-yl)-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]-3-(9H-fluoren-9-ylmethyl)-3,4-dihydrobenzo[b]carbazole

C59H50N4 — CID 139570051

IUPAC5-[4-[2-(1,2,4b,8a-tetrahydrophenanthren-2-yl)-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]-3-(9H-fluoren-9-ylmethyl)-3,4-dihydrobenzo[b]carbazole
SMILESC1=CC2C=CC3=C(C=CC(C4NC(c5ccc(-n6c7c(c8cc9ccccc9cc86)C=CC(CC6c8ccccc8-c8ccccc86)C7)cc5)=NC(C5=CCCC=C5)N4)C3)C2C=C1
InChIInChI=1S/C59H50N4/c1-2-13-39(14-3-1)57-60-58(62-59(61-57)44-27-31-47-43(34-44)24-23-38-12-6-7-17-46(38)47)40-25-28-45(29-26-40)63-55-33-37(22-30-52(55)54-35-41-15-4-5-16-42(41)36-56(54)63)32-53-50-20-10-8-18-48(50)49-19-9-11-21-51(49)53/h2,4-31,35-38,44,46,53,57,59,61H,1,3,32-34H2,(H,60,62)
InChIKeyKHVWBNLWSPNGGM-UHFFFAOYSA-N
MW815.08 g/mol
LogP12.84
Rot. Bonds6

About 5-[4-[2-(1,2,4b,8a-tetrahydrophenanthren-2-yl)-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]-3-(9H-fluoren-9-ylmethyl)-3,4-dihydrobenzo[b]carbazole

5-[4-[2-(1,2,4b,8a-tetrahydrophenanthren-2-yl)-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]-3-(9H-fluoren-9-ylmethyl)-3,4-dihydrobenzo[b]carbazole (PubChem CID 139570051) has the molecular formula C59H50N4 and a molecular weight of 815.08 g/mol. Its IUPAC name is 5-[4-[2-(1,2,4b,8a-tetrahydrophenanthren-2-yl)-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]-3-(9H-fluoren-9-ylmethyl)-3,4-dihydrobenzo[b]carbazole.

Molecular Properties

Compound Name5-[4-[2-(1,2,4b,8a-tetrahydrophenanthren-2-yl)-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]-3-(9H-fluoren-9-ylmethyl)-3,4-dihydrobenzo[b]carbazole
PubChem CID139570051
Molecular FormulaC59H50N4
Molecular Weight815.08 g/mol
Exact Mass814.40
IUPAC Name5-[4-[2-(1,2,4b,8a-tetrahydrophenanthren-2-yl)-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]-3-(9H-fluoren-9-ylmethyl)-3,4-dihydrobenzo[b]carbazole
SMILESC1=CC2C=CC3=C(C=CC(C4NC(c5ccc(-n6c7c(c8cc9ccccc9cc86)C=CC(CC6c8ccccc8-c8ccccc86)C7)cc5)=NC(C5=CCCC=C5)N4)C3)C2C=C1
InChIInChI=1S/C59H50N4/c1-2-13-39(14-3-1)57-60-58(62-59(61-57)44-27-31-47-43(34-44)24-23-38-12-6-7-17-46(38)47)40-25-28-45(29-26-40)63-55-33-37(22-30-52(55)54-35-41-15-4-5-16-42(41)36-56(54)63)32-53-50-20-10-8-18-48(50)49-19-9-11-21-51(49)53/h2,4-31,35-38,44,46,53,57,59,61H,1,3,32-34H2,(H,60,62)
InChIKeyKHVWBNLWSPNGGM-UHFFFAOYSA-N
XLogP12.84
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.08
LogP ≤ 512.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[4-[2-(1,2,4b,8a-tetrahydrophenanthren-2-yl)-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]-3-(9H-fluoren-9-ylmethyl)-3,4-dihydrobenzo[b]carbazole with MolForge

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Related Compounds

9-(4a,11b-dihydrobenzo[b]carbazol-5-yl)-5-[3-(2-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-3,4-dihydrobenzo[b]carbazole
CID 139569825
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
2-cyclohexa-1,5-dien-1-yl-4-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 174246609
5-(4-phenylphenyl)-3,4-dihydrobenzo[b]carbazole
CID 144920025
7-[3-(4b,8a-dihydrotriphenylen-2-yl)phenyl]-9-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-1,2-dihydrocarbazole
CID 137208678
12-[7-[4-cyclohexa-1,5-dien-1-yl-2-(4-phenylcyclohex-3-en-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-4a,9b-dihydrodibenzofuran-1-yl]-6,8-dimethyl-5,6,7,8-tetrahydro-[1]benzofuro[2,3-a]carbazole
CID 167223029
7-(4,4a-dihydrodibenzothiophen-4-yl)-9-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-2-phenylcyclohexa-1,3-dien-1-yl]-1,2-dihydrocarbazole
CID 163648304
5-[5-(2-cyclohexa-1,5-dien-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-2-yl]-7-phenylindolo[2,3-b]carbazole
CID 166750479
3-[3-(4a,7,8,10a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-10-[3-(1,2,4b,8a-tetrahydrophenanthren-2-yl)cyclohexa-1,3-dien-1-yl]-1,2-dihydrotriphenylene
CID 123617076
2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-6-[3-[3-[3-[5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]-4-phenyl-1,4-dihydro-1,3,5-triazine
CID 163523181
8-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,16,18,20-nonaene
CID 131995537
4-(3,6-dimethyl-1,2-dihydrocarbazol-9-yl)-6-(7-phenyl-8,9-dihydroindolo[2,3-b]carbazol-5-yl)-3-[4-phenyl-2-(5-phenylcyclohexa-2,4-dien-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-diene-1-carbonitrile
CID 139550283

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(1,2,4b,8a-tetrahydrophenanthren-2-yl)-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]-3-(9H-fluoren-9-ylmethyl)-3,4-dihydrobenzo[b]carbazole?
The IUPAC name of 5-[4-[2-(1,2,4b,8a-tetrahydrophenanthren-2-yl)-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]-3-(9H-fluoren-9-ylmethyl)-3,4-dihydrobenzo[b]carbazole (CID 139570051) is 5-[4-[2-(1,2,4b,8a-tetrahydrophenanthren-2-yl)-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]-3-(9H-fluoren-9-ylmethyl)-3,4-dihydrobenzo[b]carbazole.
What is the SMILES notation for 5-[4-[2-(1,2,4b,8a-tetrahydrophenanthren-2-yl)-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]-3-(9H-fluoren-9-ylmethyl)-3,4-dihydrobenzo[b]carbazole?
The canonical SMILES for 5-[4-[2-(1,2,4b,8a-tetrahydrophenanthren-2-yl)-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]-3-(9H-fluoren-9-ylmethyl)-3,4-dihydrobenzo[b]carbazole is C1=CC2C=CC3=C(C=CC(C4NC(c5ccc(-n6c7c(c8cc9ccccc9cc86)C=CC(CC6c8ccccc8-c8ccccc86)C7)cc5)=NC(C5=CCCC=C5)N4)C3)C2C=C1.
What is the InChIKey of 5-[4-[2-(1,2,4b,8a-tetrahydrophenanthren-2-yl)-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]-3-(9H-fluoren-9-ylmethyl)-3,4-dihydrobenzo[b]carbazole?
The InChIKey is KHVWBNLWSPNGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H50N4/c1-2-13-39(14-3-1)57-60-58(62-59(61-57)44-27-31-47-43(34-44)24-23-38-12-6-7-17-46(38)47)40-25-28-45(29-26-40)63-55-33-37(22-30-52(55)54-35-41-15-4-5-16-42(41)36-56(54)63)32-53-50-20-10-8-18-48(50)49-19-9-11-21-51(49)53/h2,4-31,35-38,44,46,53,57,59,61H,1,3,32-34H2,(H,60,62).
What are the key properties of 5-[4-[2-(1,2,4b,8a-tetrahydrophenanthren-2-yl)-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]-3-(9H-fluoren-9-ylmethyl)-3,4-dihydrobenzo[b]carbazole?
5-[4-[2-(1,2,4b,8a-tetrahydrophenanthren-2-yl)-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]-3-(9H-fluoren-9-ylmethyl)-3,4-dihydrobenzo[b]carbazole has a molecular weight of 815.08 g/mol, XLogP of 12.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(1,2,4b,8a-tetrahydrophenanthren-2-yl)-4-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]phenyl]-3-(9H-fluoren-9-ylmethyl)-3,4-dihydrobenzo[b]carbazole is sourced from PubChem (CID 139570051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).