1-N-chrysen-2-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine

C54H37N3 — CID 170410465

IUPAC1-N-chrysen-2-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine
SMILESc1ccc(N(c2cccc(N(c3ccccc3)c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c2)c2ccc3c(ccc4c5ccccc5ccc34)c2)cc1
InChIInChI=1S/C54H37N3/c1-4-16-40(17-5-1)55(45-29-33-48-39(35-45)28-32-49-47-24-11-10-15-38(47)27-31-50(48)49)43-22-14-23-44(36-43)56(41-18-6-2-7-19-41)46-30-34-52-51-25-12-13-26-53(51)57(54(52)37-46)42-20-8-3-9-21-42/h1-37H
InChIKeyGKKSLWHBTVTGHP-UHFFFAOYSA-N
MW727.91 g/mol
LogP15.18
Rot. Bonds7

About 1-N-chrysen-2-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine

1-N-chrysen-2-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine (PubChem CID 170410465) has the molecular formula C54H37N3 and a molecular weight of 727.91 g/mol. Its IUPAC name is 1-N-chrysen-2-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-chrysen-2-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine
PubChem CID170410465
Molecular FormulaC54H37N3
Molecular Weight727.91 g/mol
Exact Mass727.30
IUPAC Name1-N-chrysen-2-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine
SMILESc1ccc(N(c2cccc(N(c3ccccc3)c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c2)c2ccc3c(ccc4c5ccccc5ccc34)c2)cc1
InChIInChI=1S/C54H37N3/c1-4-16-40(17-5-1)55(45-29-33-48-39(35-45)28-32-49-47-24-11-10-15-38(47)27-31-50(48)49)43-22-14-23-44(36-43)56(41-18-6-2-7-19-41)46-30-34-52-51-25-12-13-26-53(51)57(54(52)37-46)42-20-8-3-9-21-42/h1-37H
InChIKeyGKKSLWHBTVTGHP-UHFFFAOYSA-N
XLogP15.18
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.91
LogP ≤ 515.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-chrysen-2-yl-N,9-diphenylcarbazol-3-amine
CID 170138733
4-N-chrysen-1-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine
CID 170410319
N-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-N,9-diphenylcarbazol-2-amine
CID 167413075
1-N-naphthalen-2-yl-3-N-[3-(N-naphthalen-2-ylanilino)phenyl]-1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 177275896
N-phenanthren-2-yl-N,3-diphenyl-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-6-amine
CID 176722974
3-N-phenanthren-9-yl-1-N-phenyl-1-N,3-N-bis(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 170410427
N-phenanthren-2-yl-9-phenyl-N-[3-[3-(9-phenylcarbazol-4-yl)phenyl]phenyl]carbazol-2-amine
CID 177077814
N,10-diphenyl-N-(4-phenylphenyl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-amine
CID 158437493
1-N,1-N-diphenyl-4-N-(10-phenyl-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-17-yl)-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 157300261
N-(4-chrysen-5-ylphenyl)-9-phenyl-N-(3-phenylphenyl)carbazol-2-amine
CID 170139000
3-N-(4-naphthalen-1-ylphenyl)-5-phenanthren-9-yl-3-N-(9-phenylcarbazol-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 146663142
N,9-diphenyl-N-[6-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]carbazol-2-amine
CID 174257903

Frequently Asked Questions

What is the IUPAC name of 1-N-chrysen-2-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine?
The IUPAC name of 1-N-chrysen-2-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine (CID 170410465) is 1-N-chrysen-2-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-chrysen-2-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine?
The canonical SMILES for 1-N-chrysen-2-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine is c1ccc(N(c2cccc(N(c3ccccc3)c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c2)c2ccc3c(ccc4c5ccccc5ccc34)c2)cc1.
What is the InChIKey of 1-N-chrysen-2-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine?
The InChIKey is GKKSLWHBTVTGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N3/c1-4-16-40(17-5-1)55(45-29-33-48-39(35-45)28-32-49-47-24-11-10-15-38(47)27-31-50(48)49)43-22-14-23-44(36-43)56(41-18-6-2-7-19-41)46-30-34-52-51-25-12-13-26-53(51)57(54(52)37-46)42-20-8-3-9-21-42/h1-37H.
What are the key properties of 1-N-chrysen-2-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine?
1-N-chrysen-2-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine has a molecular weight of 727.91 g/mol, XLogP of 15.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-chrysen-2-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 170410465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).