N-[9,10-bis(2-isocyanophenyl)anthracen-1-yl]-N,9-diphenylcarbazol-3-amine

C52H32N4 — CID 59211069

IUPACN-[9,10-bis(2-isocyanophenyl)anthracen-1-yl]-N,9-diphenylcarbazol-3-amine
SMILES[C-]#[N+]c1ccccc1-c1c2ccccc2c(-c2ccccc2[N+]#[C-])c2c(N(c3ccccc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cccc12
InChIInChI=1S/C52H32N4/c1-53-45-28-14-11-25-41(45)50-39-23-9-10-24-40(39)51(42-26-12-15-29-46(42)54-2)52-43(50)27-17-31-49(52)55(35-18-5-3-6-19-35)37-32-33-48-44(34-37)38-22-13-16-30-47(38)56(48)36-20-7-4-8-21-36/h3-34H
InChIKeyVJSASFVSUOYMCV-UHFFFAOYSA-N
MW712.86 g/mol
LogP15.00
Rot. Bonds6

About N-[9,10-bis(2-isocyanophenyl)anthracen-1-yl]-N,9-diphenylcarbazol-3-amine

N-[9,10-bis(2-isocyanophenyl)anthracen-1-yl]-N,9-diphenylcarbazol-3-amine (PubChem CID 59211069) has the molecular formula C52H32N4 and a molecular weight of 712.86 g/mol. Its IUPAC name is N-[9,10-bis(2-isocyanophenyl)anthracen-1-yl]-N,9-diphenylcarbazol-3-amine.

Molecular Properties

Compound NameN-[9,10-bis(2-isocyanophenyl)anthracen-1-yl]-N,9-diphenylcarbazol-3-amine
PubChem CID59211069
Molecular FormulaC52H32N4
Molecular Weight712.86 g/mol
Exact Mass712.26
IUPAC NameN-[9,10-bis(2-isocyanophenyl)anthracen-1-yl]-N,9-diphenylcarbazol-3-amine
SMILES[C-]#[N+]c1ccccc1-c1c2ccccc2c(-c2ccccc2[N+]#[C-])c2c(N(c3ccccc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cccc12
InChIInChI=1S/C52H32N4/c1-53-45-28-14-11-25-41(45)50-39-23-9-10-24-40(39)51(42-26-12-15-29-46(42)54-2)52-43(50)27-17-31-49(52)55(35-18-5-3-6-19-35)37-32-33-48-44(34-37)38-22-13-16-30-47(38)56(48)36-20-7-4-8-21-36/h3-34H
InChIKeyVJSASFVSUOYMCV-UHFFFAOYSA-N
XLogP15.00
TPSA16.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.86
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-N,7-N-diphenyl-1-N,7-N-bis(9-phenylcarbazol-3-yl)chrysene-1,7-diamine
CID 170410725
N,5,9-triphenyl-N-(9-phenylcarbazol-3-yl)carbazol-4-amine
CID 169009800
1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)-1-N-(2-phenylphenyl)-3-N-[3-(N-(2-phenylphenyl)anilino)phenyl]benzene-1,3-diamine
CID 177275849
4-[10-(4-carboxyphenyl)-4-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]benzoic acid
CID 59211126
N-(4-methylphenyl)-N,9-diphenylcarbazol-3-amine
CID 90181897
N-(4-isocyanophenyl)-N-naphthalen-1-yl-6-(10-naphthalen-1-ylanthracen-9-yl)-9-phenylcarbazol-3-amine
CID 123647373
N-benzo[c]phenanthren-1-yl-N,9-diphenylcarbazol-3-amine
CID 167182825
9-[4-[4-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine
CID 140779758
9-phenyl-N-(2-phenylphenyl)-N-[4-[4-(2-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 167019949
N-(3-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,8,10,12,14,16,18-decaenyl)-N,9-diphenylcarbazol-3-amine
CID 167357299
N-[10-[3-methyl-10-[10-(N-(9-phenylcarbazol-3-yl)anilino)anthracen-9-yl]anthracen-9-yl]anthracen-9-yl]-N,9-diphenylcarbazol-3-amine
CID 59010583
N-naphthalen-1-yl-9-phenyl-N-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-amine
CID 58850657

Frequently Asked Questions

What is the IUPAC name of N-[9,10-bis(2-isocyanophenyl)anthracen-1-yl]-N,9-diphenylcarbazol-3-amine?
The IUPAC name of N-[9,10-bis(2-isocyanophenyl)anthracen-1-yl]-N,9-diphenylcarbazol-3-amine (CID 59211069) is N-[9,10-bis(2-isocyanophenyl)anthracen-1-yl]-N,9-diphenylcarbazol-3-amine.
What is the SMILES notation for N-[9,10-bis(2-isocyanophenyl)anthracen-1-yl]-N,9-diphenylcarbazol-3-amine?
The canonical SMILES for N-[9,10-bis(2-isocyanophenyl)anthracen-1-yl]-N,9-diphenylcarbazol-3-amine is [C-]#[N+]c1ccccc1-c1c2ccccc2c(-c2ccccc2[N+]#[C-])c2c(N(c3ccccc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cccc12.
What is the InChIKey of N-[9,10-bis(2-isocyanophenyl)anthracen-1-yl]-N,9-diphenylcarbazol-3-amine?
The InChIKey is VJSASFVSUOYMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4/c1-53-45-28-14-11-25-41(45)50-39-23-9-10-24-40(39)51(42-26-12-15-29-46(42)54-2)52-43(50)27-17-31-49(52)55(35-18-5-3-6-19-35)37-32-33-48-44(34-37)38-22-13-16-30-47(38)56(48)36-20-7-4-8-21-36/h3-34H.
What are the key properties of N-[9,10-bis(2-isocyanophenyl)anthracen-1-yl]-N,9-diphenylcarbazol-3-amine?
N-[9,10-bis(2-isocyanophenyl)anthracen-1-yl]-N,9-diphenylcarbazol-3-amine has a molecular weight of 712.86 g/mol, XLogP of 15.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9,10-bis(2-isocyanophenyl)anthracen-1-yl]-N,9-diphenylcarbazol-3-amine is sourced from PubChem (CID 59211069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).