1-(6,6a-dihydrobenzo[b]carbazol-5-yl)-5-[6-(2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-3,4-dihydrobenzo[b]carbazole

C61H45N5 — CID 139569967

IUPAC1-(6,6a-dihydrobenzo[b]carbazol-5-yl)-5-[6-(2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-3,4-dihydrobenzo[b]carbazole
SMILESC1=CCC(C2N=C(c3ccccc3)NC(c3cc4ccccc4c4ccccc34)=N2)C(n2c3c(c4cc5ccccc5cc42)C(n2c4c(c5ccccc52)C=C2C=CC=CC2C4)=CCC3)=C1
InChIInChI=1S/C61H45N5/c1-2-17-38(18-3-1)59-62-60(64-61(63-59)50-35-43-23-8-9-24-44(43)45-25-10-11-26-46(45)50)48-28-13-15-30-53(48)66-55-32-16-31-54(58(55)51-34-40-20-5-7-22-42(40)37-57(51)66)65-52-29-14-12-27-47(52)49-33-39-19-4-6-21-41(39)36-56(49)65/h1-15,17-27,29-31,33-35,37,41,48,60H,16,28,32,36H2,(H,62,63,64)
InChIKeyUXMJUYZNVYSOKM-UHFFFAOYSA-N
MW848.07 g/mol
LogP13.81
Rot. Bonds5

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

1-(6,6a-dihydrobenzo[b]carbazol-5-yl)-5-[6-(2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-3,4-dihydrobenzo[b]carbazole (PubChem CID 139569967) has the molecular formula C61H45N5 and a molecular weight of 848.07 g/mol. Its IUPAC name is 1-(6,6a-dihydrobenzo[b]carbazol-5-yl)-5-[6-(2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-3,4-dihydrobenzo[b]carbazole.

Molecular Properties

Compound Name1-(6,6a-dihydrobenzo[b]carbazol-5-yl)-5-[6-(2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-3,4-dihydrobenzo[b]carbazole
PubChem CID139569967
Molecular FormulaC61H45N5
Molecular Weight848.07 g/mol
Exact Mass847.37
IUPAC Name1-(6,6a-dihydrobenzo[b]carbazol-5-yl)-5-[6-(2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-3,4-dihydrobenzo[b]carbazole
SMILESC1=CCC(C2N=C(c3ccccc3)NC(c3cc4ccccc4c4ccccc34)=N2)C(n2c3c(c4cc5ccccc5cc42)C(n2c4c(c5ccccc52)C=C2C=CC=CC2C4)=CCC3)=C1
InChIInChI=1S/C61H45N5/c1-2-17-38(18-3-1)59-62-60(64-61(63-59)50-35-43-23-8-9-24-44(43)45-25-10-11-26-46(45)50)48-28-13-15-30-53(48)66-55-32-16-31-54(58(55)51-34-40-20-5-7-22-42(40)37-57(51)66)65-52-29-14-12-27-47(52)49-33-39-19-4-6-21-41(39)36-56(49)65/h1-15,17-27,29-31,33-35,37,41,48,60H,16,28,32,36H2,(H,62,63,64)
InChIKeyUXMJUYZNVYSOKM-UHFFFAOYSA-N
XLogP13.81
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.07
LogP ≤ 513.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-phenyl-2-[6-(5-phenyl-6,6a-dihydrobenzo[b]carbazol-2-yl)pyren-1-yl]benzo[b]carbazole
CID 163976938
4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7,7a-dihydrobenzo[a]anthracene
CID 163827100
5-[5-(4-cyclohexa-2,4-dien-1-yl-6-phenanthren-9-yl-1,4-dihydro-1,3,5-triazin-2-yl)-6,7-dihydronaphthalen-1-yl]-11-(1,2-dihydrocarbazol-9-yl)-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole
CID 139570032
9-[2-(4-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]carbazole
CID 166916359
25-(4,6-diphenylpyrimidin-2-yl)-3,10-dioxa-25-azahexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2(11),4,6,8,12,15(24),16,18,20-decaene
CID 134179109
9-[2-[2-cyclohexa-1,5-dien-1-yl-6-[2-(1,2,7,8-tetrahydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,3-dien-1-yl]carbazole
CID 175623925
N-[4-[4-(3-cyclohexa-2,4-dien-1-yl-6-phenyl-1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline
CID 146568181
2-[3-[10-[3-(6,6a-dihydronaphtho[2,3-b][1]benzofuran-1-yl)phenyl]anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 155203864
5-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzofuran-3-yl]-10a,11-dihydrobenzo[b]carbazole
CID 163717154
9-[6-phenyl-4-[6-(4-phenylphenyl)-10,11-dihydronaphtho[2,1-b][1]benzofuran-10-yl]-1,4-dihydro-1,3,5-triazin-2-yl]carbazole
CID 154968907
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
11-(3,4,4a,6,6a,11b-hexahydrobenzo[b]carbazol-5-yl)-5-[5-(4-cyclohexa-2,4-dien-1-yl-6-naphthalen-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)naphthalen-1-yl]-3,4,4a,11,11a,11b-hexahydrobenzo[b]carbazole
CID 139569978

Frequently Asked Questions

What is the IUPAC name of 1-(6,6a-dihydrobenzo[b]carbazol-5-yl)-5-[6-(2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-3,4-dihydrobenzo[b]carbazole?
The IUPAC name of 1-(6,6a-dihydrobenzo[b]carbazol-5-yl)-5-[6-(2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-3,4-dihydrobenzo[b]carbazole (CID 139569967) is 1-(6,6a-dihydrobenzo[b]carbazol-5-yl)-5-[6-(2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-3,4-dihydrobenzo[b]carbazole.
What is the SMILES notation for 1-(6,6a-dihydrobenzo[b]carbazol-5-yl)-5-[6-(2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-3,4-dihydrobenzo[b]carbazole?
The canonical SMILES for 1-(6,6a-dihydrobenzo[b]carbazol-5-yl)-5-[6-(2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-3,4-dihydrobenzo[b]carbazole is C1=CCC(C2N=C(c3ccccc3)NC(c3cc4ccccc4c4ccccc34)=N2)C(n2c3c(c4cc5ccccc5cc42)C(n2c4c(c5ccccc52)C=C2C=CC=CC2C4)=CCC3)=C1.
What is the InChIKey of 1-(6,6a-dihydrobenzo[b]carbazol-5-yl)-5-[6-(2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-3,4-dihydrobenzo[b]carbazole?
The InChIKey is UXMJUYZNVYSOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H45N5/c1-2-17-38(18-3-1)59-62-60(64-61(63-59)50-35-43-23-8-9-24-44(43)45-25-10-11-26-46(45)50)48-28-13-15-30-53(48)66-55-32-16-31-54(58(55)51-34-40-20-5-7-22-42(40)37-57(51)66)65-52-29-14-12-27-47(52)49-33-39-19-4-6-21-41(39)36-56(49)65/h1-15,17-27,29-31,33-35,37,41,48,60H,16,28,32,36H2,(H,62,63,64).
What are the key properties of 1-(6,6a-dihydrobenzo[b]carbazol-5-yl)-5-[6-(2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-3,4-dihydrobenzo[b]carbazole?
1-(6,6a-dihydrobenzo[b]carbazol-5-yl)-5-[6-(2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-3,4-dihydrobenzo[b]carbazole has a molecular weight of 848.07 g/mol, XLogP of 13.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6a-dihydrobenzo[b]carbazol-5-yl)-5-[6-(2-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-3,4-dihydrobenzo[b]carbazole is sourced from PubChem (CID 139569967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).