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

C62H44N4 — CID 163865055

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-4-yl)phenyl]benzo[b]carbazole
SMILESC1=CC2=C(CC1)c1cc3ccccc3cc1C2c1ccc2c3cc4ccccc4cc3n(-c3cccc(C4N=C(c5cc6ccccc6c6ccccc56)NC(c5ccccc5)N4)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)
InChIKeyPFXVUYUVOSUANQ-UHFFFAOYSA-N
MW845.06 g/mol
LogP14.98
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-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-4-yl)phenyl]benzo[b]carbazole (PubChem CID 163865055) has the molecular formula C62H44N4 and a molecular weight of 845.06 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-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-4-yl)phenyl]benzo[b]carbazole
PubChem CID163865055
Molecular FormulaC62H44N4
Molecular Weight845.06 g/mol
Exact Mass844.36
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-4-yl)phenyl]benzo[b]carbazole
SMILESC1=CC2=C(CC1)c1cc3ccccc3cc1C2c1ccc2c3cc4ccccc4cc3n(-c3cccc(C4N=C(c5cc6ccccc6c6ccccc56)NC(c5ccccc5)N4)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)
InChIKeyPFXVUYUVOSUANQ-UHFFFAOYSA-N
XLogP14.98
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.06
LogP ≤ 514.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-3-ium-4-yl)phenyl]benzo[b]carbazole
CID 163865054
3-[9-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90132067
11-[4-(4-naphthalen-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-5-phenylindolo[3,2-b]carbazole
CID 163563553
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
9-[3-[6-[4-(3-phenylphenyl)phenyl]-2-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl]phenyl]carbazole
CID 126628162
3-dibenzofuran-4-yl-9-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]carbazole
CID 145077505
5-[3-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenyl]-7-phenylindolo[2,3-b]carbazole
CID 145085378
9-[4-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 129156452
5-[6-[4-(7,8-dihydronaphthalen-2-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-1,2-dihydropyridin-2-yl]-7-phenylindolo[2,3-b]carbazole
CID 146498073
15-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-18-phenyl-5-oxa-15,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene
CID 126677996
9-[3-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-3-(6-phenyldibenzofuran-4-yl)carbazole
CID 145085338
6-naphthalen-1-yl-4-naphtho[2,1-b][1]benzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 155382782

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-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-4-yl)phenyl]benzo[b]carbazole (CID 163865055) 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-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-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-4-yl)phenyl]benzo[b]carbazole is C1=CC2=C(CC1)c1cc3ccccc3cc1C2c1ccc2c3cc4ccccc4cc3n(-c3cccc(C4N=C(c5cc6ccccc6c6ccccc56)NC(c5ccccc5)N4)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-4-yl)phenyl]benzo[b]carbazole?
The InChIKey is PFXVUYUVOSUANQ-UHFFFAOYSA-N. 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).
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-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-4-yl)phenyl]benzo[b]carbazole has a molecular weight of 845.06 g/mol, XLogP of 14.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-4-yl)phenyl]benzo[b]carbazole is sourced from PubChem (CID 163865055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).