N-(4-chrysen-4-ylphenyl)-2-methyl-9-phenyl-N-(2-phenylphenyl)-2,3-dihydrocarbazol-1-amine

C55H40N2 — CID 170139014

IUPACN-(4-chrysen-4-ylphenyl)-2-methyl-9-phenyl-N-(2-phenylphenyl)-2,3-dihydrocarbazol-1-amine
SMILESCC1CC=c2c(n(-c3ccccc3)c3ccccc23)=C1N(c1ccc(-c2cccc3ccc4c5ccccc5ccc4c23)cc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C55H40N2/c1-37-27-34-50-48-23-11-13-26-52(48)57(42-19-6-3-7-20-42)55(50)54(37)56(51-25-12-10-22-45(51)38-15-4-2-5-16-38)43-32-28-40(29-33-43)46-24-14-18-41-31-35-47-44-21-9-8-17-39(44)30-36-49(47)53(41)46/h2-26,28-37H,27H2,1H3
InChIKeyMDFUDLMVCNRCJP-UHFFFAOYSA-N
MW728.94 g/mol
LogP13.19
Rot. Bonds6

About N-(4-chrysen-4-ylphenyl)-2-methyl-9-phenyl-N-(2-phenylphenyl)-2,3-dihydrocarbazol-1-amine

N-(4-chrysen-4-ylphenyl)-2-methyl-9-phenyl-N-(2-phenylphenyl)-2,3-dihydrocarbazol-1-amine (PubChem CID 170139014) has the molecular formula C55H40N2 and a molecular weight of 728.94 g/mol. Its IUPAC name is N-(4-chrysen-4-ylphenyl)-2-methyl-9-phenyl-N-(2-phenylphenyl)-2,3-dihydrocarbazol-1-amine.

Molecular Properties

Compound NameN-(4-chrysen-4-ylphenyl)-2-methyl-9-phenyl-N-(2-phenylphenyl)-2,3-dihydrocarbazol-1-amine
PubChem CID170139014
Molecular FormulaC55H40N2
Molecular Weight728.94 g/mol
Exact Mass728.32
IUPAC NameN-(4-chrysen-4-ylphenyl)-2-methyl-9-phenyl-N-(2-phenylphenyl)-2,3-dihydrocarbazol-1-amine
SMILESCC1CC=c2c(n(-c3ccccc3)c3ccccc23)=C1N(c1ccc(-c2cccc3ccc4c5ccccc5ccc4c23)cc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C55H40N2/c1-37-27-34-50-48-23-11-13-26-52(48)57(42-19-6-3-7-20-42)55(50)54(37)56(51-25-12-10-22-45(51)38-15-4-2-5-16-38)43-32-28-40(29-33-43)46-24-14-18-41-31-35-47-44-21-9-8-17-39(44)30-36-49(47)53(41)46/h2-26,28-37H,27H2,1H3
InChIKeyMDFUDLMVCNRCJP-UHFFFAOYSA-N
XLogP13.19
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.94
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-phenanthren-1-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline
CID 170303107
N-(2-methyl-9-triphenylen-2-yl-2,3-dihydrocarbazol-1-yl)-9-phenyl-N-(9,9'-spirobi[fluorene]-4-yl)carbazol-3-amine
CID 145345810
N-(3-phenanthren-1-ylphenyl)-2-(9-phenylcarbazol-3-yl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170303126
N-(4-benzo[c]phenanthren-1-ylphenyl)-9-phenyl-N-(2-phenylphenyl)carbazol-1-amine
CID 167182149
N,2-diphenyl-N-[4-[8-(9-phenylcarbazol-3-yl)naphthalen-1-yl]phenyl]aniline
CID 169016116
7-phenyl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]-N-[2-(4-phenylphenyl)phenyl]benzo[c]carbazol-11-amine
CID 169285240
N-chrysen-2-yl-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine
CID 170138786
N-(3-phenanthren-1-ylphenyl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline
CID 170303122
N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]-2-(4-phenylphenyl)aniline
CID 166566086
N-chrysen-3-yl-9-phenyl-N-(2-phenylphenyl)carbazol-1-amine
CID 170138552
N-(4-naphthalen-2-ylphenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline
CID 170303084
N-(4-naphthalen-1-ylphenyl)-N-[4-(9-phenylcarbazol-4-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline
CID 170303156

Frequently Asked Questions

What is the IUPAC name of N-(4-chrysen-4-ylphenyl)-2-methyl-9-phenyl-N-(2-phenylphenyl)-2,3-dihydrocarbazol-1-amine?
The IUPAC name of N-(4-chrysen-4-ylphenyl)-2-methyl-9-phenyl-N-(2-phenylphenyl)-2,3-dihydrocarbazol-1-amine (CID 170139014) is N-(4-chrysen-4-ylphenyl)-2-methyl-9-phenyl-N-(2-phenylphenyl)-2,3-dihydrocarbazol-1-amine.
What is the SMILES notation for N-(4-chrysen-4-ylphenyl)-2-methyl-9-phenyl-N-(2-phenylphenyl)-2,3-dihydrocarbazol-1-amine?
The canonical SMILES for N-(4-chrysen-4-ylphenyl)-2-methyl-9-phenyl-N-(2-phenylphenyl)-2,3-dihydrocarbazol-1-amine is CC1CC=c2c(n(-c3ccccc3)c3ccccc23)=C1N(c1ccc(-c2cccc3ccc4c5ccccc5ccc4c23)cc1)c1ccccc1-c1ccccc1.
What is the InChIKey of N-(4-chrysen-4-ylphenyl)-2-methyl-9-phenyl-N-(2-phenylphenyl)-2,3-dihydrocarbazol-1-amine?
The InChIKey is MDFUDLMVCNRCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40N2/c1-37-27-34-50-48-23-11-13-26-52(48)57(42-19-6-3-7-20-42)55(50)54(37)56(51-25-12-10-22-45(51)38-15-4-2-5-16-38)43-32-28-40(29-33-43)46-24-14-18-41-31-35-47-44-21-9-8-17-39(44)30-36-49(47)53(41)46/h2-26,28-37H,27H2,1H3.
What are the key properties of N-(4-chrysen-4-ylphenyl)-2-methyl-9-phenyl-N-(2-phenylphenyl)-2,3-dihydrocarbazol-1-amine?
N-(4-chrysen-4-ylphenyl)-2-methyl-9-phenyl-N-(2-phenylphenyl)-2,3-dihydrocarbazol-1-amine has a molecular weight of 728.94 g/mol, XLogP of 13.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chrysen-4-ylphenyl)-2-methyl-9-phenyl-N-(2-phenylphenyl)-2,3-dihydrocarbazol-1-amine is sourced from PubChem (CID 170139014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).