3-N-(10,10-dimethyl-6-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine

C53H40N2 — CID 171052168

IUPAC3-N-(10,10-dimethyl-6-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
SMILESCC1(C)c2ccc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)c3)cc2-c2cc3ccc4ccccc4c3cc21
InChIInChI=1S/C53H40N2/c1-53(2)51-32-31-46(35-50(51)49-33-40-26-25-39-17-12-13-24-47(39)48(40)36-52(49)53)55(42-20-10-5-11-21-42)45-23-14-22-44(34-45)54(41-18-8-4-9-19-41)43-29-27-38(28-30-43)37-15-6-3-7-16-37/h3-36H,1-2H3
InChIKeyLTQOGAYHTHKPFS-UHFFFAOYSA-N
MW704.92 g/mol
LogP14.91
Rot. Bonds7

About 3-N-(10,10-dimethyl-6-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine

3-N-(10,10-dimethyl-6-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine (PubChem CID 171052168) has the molecular formula C53H40N2 and a molecular weight of 704.92 g/mol. Its IUPAC name is 3-N-(10,10-dimethyl-6-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(10,10-dimethyl-6-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
PubChem CID171052168
Molecular FormulaC53H40N2
Molecular Weight704.92 g/mol
Exact Mass704.32
IUPAC Name3-N-(10,10-dimethyl-6-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
SMILESCC1(C)c2ccc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)c3)cc2-c2cc3ccc4ccccc4c3cc21
InChIInChI=1S/C53H40N2/c1-53(2)51-32-31-46(35-50(51)49-33-40-26-25-39-17-12-13-24-47(39)48(40)36-52(49)53)55(42-20-10-5-11-21-42)45-23-14-22-44(34-45)54(41-18-8-4-9-19-41)43-29-27-38(28-30-43)37-15-6-3-7-16-37/h3-36H,1-2H3
InChIKeyLTQOGAYHTHKPFS-UHFFFAOYSA-N
XLogP14.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.92
LogP ≤ 514.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-N-(10,10-dimethyl-6-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine with MolForge

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Related Compounds

3-N-(10,10-dimethyl-6-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N,1-N-diphenyl-3-N-(2-phenylphenyl)benzene-1,3-diamine
CID 171052228
3-N-(9,9-dimethylfluoren-3-yl)-1-N-(10,10-diphenyl-7-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N-phenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine
CID 171052273
3-N-(10,10-dimethyl-8-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N,1-N-diphenyl-3-N-[4-(2-phenylphenyl)phenyl]benzene-1,3-diamine
CID 171052164
3-N-(11,11-dimethylbenzo[a]fluoren-8-yl)-1-N,1-N-diphenyl-3-N-[3-(N-(4-phenylphenyl)anilino)phenyl]benzene-1,3-diamine
CID 146601454
10,10-dimethyl-N-phenyl-N-[3-(2-phenylphenyl)phenyl]pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-amine
CID 168740059
7-N-(10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,1-N,7-N-triphenylnaphthalene-1,7-diamine
CID 171052217
N-(4-chrysen-3-ylphenyl)-9,9-dimethyl-N-(3-naphthalen-2-ylphenyl)fluoren-3-amine
CID 170675865
N-(4-chrysen-6-ylphenyl)-9,9-dimethyl-N-(3-phenylphenyl)fluoren-3-amine
CID 170139092
3-N-(9,9-dimethylfluoren-2-yl)-1-N-(10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 171052166
N-(4-chrysen-3-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-3-amine
CID 170139377
2-N-(9,9-dimethylfluoren-2-yl)-7-N-[7-(N-(9,9-dimethylfluoren-2-yl)anilino)phenanthren-2-yl]-2-N,7-N-diphenylphenanthrene-2,7-diamine;2-N,7-N-dinaphthalen-1-yl-2-N-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-7-N-phenylphenanthrene-2,7-diamine;2-N-naphthalen-1-yl-7-N-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-2-N-phenyl-7-N-(4-phenylphenyl)phenanthrene-2,7-diamine
CID 158290526
10,10-dimethyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-18-amine
CID 168739653

Frequently Asked Questions

What is the IUPAC name of 3-N-(10,10-dimethyl-6-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine?
The IUPAC name of 3-N-(10,10-dimethyl-6-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine (CID 171052168) is 3-N-(10,10-dimethyl-6-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(10,10-dimethyl-6-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(10,10-dimethyl-6-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine is CC1(C)c2ccc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)c3)cc2-c2cc3ccc4ccccc4c3cc21.
What is the InChIKey of 3-N-(10,10-dimethyl-6-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine?
The InChIKey is LTQOGAYHTHKPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40N2/c1-53(2)51-32-31-46(35-50(51)49-33-40-26-25-39-17-12-13-24-47(39)48(40)36-52(49)53)55(42-20-10-5-11-21-42)45-23-14-22-44(34-45)54(41-18-8-4-9-19-41)43-29-27-38(28-30-43)37-15-6-3-7-16-37/h3-36H,1-2H3.
What are the key properties of 3-N-(10,10-dimethyl-6-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine?
3-N-(10,10-dimethyl-6-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine has a molecular weight of 704.92 g/mol, XLogP of 14.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(10,10-dimethyl-6-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaenyl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 171052168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).