3-(4,11-dihydro-3H-benzo[b]fluoren-11-yl)-5-[3-(6-phenanthren-9-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl)phenyl]benzo[b]carbazole

C62H45N4+ — CID 163865054

IUPAC3-(4,11-dihydro-3H-benzo[b]fluoren-11-yl)-5-[3-(6-phenanthren-9-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl)phenyl]benzo[b]carbazole
SMILESC1=CC2=C(CC1)c1cc3ccccc3cc1C2c1ccc2c3cc4ccccc4cc3n(-c3cccc(C4N=C(c5cc6ccccc6c6ccccc56)NC(c5ccccc5)[NH2+]4)c3)c2c1
InChIInChI=1S/C62H44N4/c1-2-15-38(16-3-1)60-63-61(65-62(64-60)56-35-43-21-8-9-24-47(43)48-25-10-11-26-49(48)56)45-22-14-23-46(31-45)66-57-37-44(29-30-51(57)54-33-40-18-6-7-20-42(40)36-58(54)66)59-52-28-13-12-27-50(52)53-32-39-17-4-5-19-41(39)34-55(53)59/h1-11,13-26,28-37,59-61,63H,12,27H2,(H,64,65)/p+1
InChIKeyPFXVUYUVOSUANQ-UHFFFAOYSA-O
MW846.07 g/mol
LogP13.96
Rot. Bonds5

About 3-(4,11-dihydro-3H-benzo[b]fluoren-11-yl)-5-[3-(6-phenanthren-9-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl)phenyl]benzo[b]carbazole

3-(4,11-dihydro-3H-benzo[b]fluoren-11-yl)-5-[3-(6-phenanthren-9-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl)phenyl]benzo[b]carbazole (PubChem CID 163865054) has the molecular formula C62H45N4+ and a molecular weight of 846.07 g/mol. Its IUPAC name is 3-(4,11-dihydro-3H-benzo[b]fluoren-11-yl)-5-[3-(6-phenanthren-9-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl)phenyl]benzo[b]carbazole.

Molecular Properties

Compound Name3-(4,11-dihydro-3H-benzo[b]fluoren-11-yl)-5-[3-(6-phenanthren-9-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl)phenyl]benzo[b]carbazole
PubChem CID163865054
Molecular FormulaC62H45N4+
Molecular Weight846.07 g/mol
Exact Mass845.36
IUPAC Name3-(4,11-dihydro-3H-benzo[b]fluoren-11-yl)-5-[3-(6-phenanthren-9-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl)phenyl]benzo[b]carbazole
SMILESC1=CC2=C(CC1)c1cc3ccccc3cc1C2c1ccc2c3cc4ccccc4cc3n(-c3cccc(C4N=C(c5cc6ccccc6c6ccccc56)NC(c5ccccc5)[NH2+]4)c3)c2c1
InChIInChI=1S/C62H44N4/c1-2-15-38(16-3-1)60-63-61(65-62(64-60)56-35-43-21-8-9-24-47(43)48-25-10-11-26-49(48)56)45-22-14-23-46(31-45)66-57-37-44(29-30-51(57)54-33-40-18-6-7-20-42(40)36-58(54)66)59-52-28-13-12-27-50(52)53-32-39-17-4-5-19-41(39)34-55(53)59/h1-11,13-26,28-37,59-61,63H,12,27H2,(H,64,65)/p+1
InChIKeyPFXVUYUVOSUANQ-UHFFFAOYSA-O
XLogP13.96
TPSA45.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.07
LogP ≤ 513.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-(4,11-dihydro-3H-benzo[b]fluoren-11-yl)-5-[3-(6-phenanthren-9-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl)phenyl]benzo[b]carbazole with MolForge

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Related Compounds

3-(4,11-dihydro-3H-benzo[b]fluoren-11-yl)-5-[3-(6-phenanthren-9-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]benzo[b]carbazole
CID 163865055
3-carbazol-9-yl-5-[3-[2-naphthalen-2-yl-6-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl]phenyl]benzo[b]carbazole
CID 163658242
12-phenyl-16-[3-(4-phenyl-1,2,5,6-tetrahydroquinazolin-2-yl)phenyl]-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 134604207
5-[3-naphtho[1,2-b][1]benzofuran-6-yl-4-[2-phenyl-6-(9-phenylcarbazol-3-yl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]benzo[b]carbazole
CID 155430510
2-(3,4,5a,11a-tetrahydrobenzo[b]carbazol-5-yl)-5-[3-[4-(9,10-dihydrophenanthren-9-yl)-1-phenyl-2H-1,3-diazet-2-yl]phenyl]benzo[b]carbazole
CID 139569963
3-(10-methyl-9-naphthalen-2-yl-5,6,9,10-tetrahydrophenanthren-3-yl)-9-naphthalen-1-ylcarbazole
CID 146334160
2-carbazol-9-yl-5-[5-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-6-yl)naphthalen-2-yl]benzo[b]carbazole
CID 163967385
12-phenyl-16-triphenylen-2-yl-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 168766063
9-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-naphthalen-2-yl-6-(3-phenanthren-9-ylphenyl)carbazole
CID 137213155
3-benzo[b]carbazol-5-yl-5-[4-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-2-yl]benzo[b]carbazole
CID 146375039
2-carbazol-9-yl-5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 155477424
9-[3-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-3-[3-(3-triphenylen-2-ylphenyl)phenyl]carbazole
CID 137208682

Frequently Asked Questions

What is the IUPAC name of 3-(4,11-dihydro-3H-benzo[b]fluoren-11-yl)-5-[3-(6-phenanthren-9-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl)phenyl]benzo[b]carbazole?
The IUPAC name of 3-(4,11-dihydro-3H-benzo[b]fluoren-11-yl)-5-[3-(6-phenanthren-9-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl)phenyl]benzo[b]carbazole (CID 163865054) is 3-(4,11-dihydro-3H-benzo[b]fluoren-11-yl)-5-[3-(6-phenanthren-9-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl)phenyl]benzo[b]carbazole.
What is the SMILES notation for 3-(4,11-dihydro-3H-benzo[b]fluoren-11-yl)-5-[3-(6-phenanthren-9-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl)phenyl]benzo[b]carbazole?
The canonical SMILES for 3-(4,11-dihydro-3H-benzo[b]fluoren-11-yl)-5-[3-(6-phenanthren-9-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl)phenyl]benzo[b]carbazole is C1=CC2=C(CC1)c1cc3ccccc3cc1C2c1ccc2c3cc4ccccc4cc3n(-c3cccc(C4N=C(c5cc6ccccc6c6ccccc56)NC(c5ccccc5)[NH2+]4)c3)c2c1.
What is the InChIKey of 3-(4,11-dihydro-3H-benzo[b]fluoren-11-yl)-5-[3-(6-phenanthren-9-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl)phenyl]benzo[b]carbazole?
The InChIKey is PFXVUYUVOSUANQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C62H44N4/c1-2-15-38(16-3-1)60-63-61(65-62(64-60)56-35-43-21-8-9-24-47(43)48-25-10-11-26-49(48)56)45-22-14-23-46(31-45)66-57-37-44(29-30-51(57)54-33-40-18-6-7-20-42(40)36-58(54)66)59-52-28-13-12-27-50(52)53-32-39-17-4-5-19-41(39)34-55(53)59/h1-11,13-26,28-37,59-61,63H,12,27H2,(H,64,65)/p+1.
What are the key properties of 3-(4,11-dihydro-3H-benzo[b]fluoren-11-yl)-5-[3-(6-phenanthren-9-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl)phenyl]benzo[b]carbazole?
3-(4,11-dihydro-3H-benzo[b]fluoren-11-yl)-5-[3-(6-phenanthren-9-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl)phenyl]benzo[b]carbazole has a molecular weight of 846.07 g/mol, XLogP of 13.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,11-dihydro-3H-benzo[b]fluoren-11-yl)-5-[3-(6-phenanthren-9-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl)phenyl]benzo[b]carbazole is sourced from PubChem (CID 163865054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).