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

C53H40N2 — CID 171052228

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,1-N-diphenyl-3-N-(2-phenylphenyl)benzene-1,3-diamine
SMILESCC1(C)c2ccc(N(c3cccc(N(c4ccccc4)c4ccccc4)c3)c3ccccc3-c3ccccc3)cc2-c2cc3ccc4ccccc4c3cc21
InChIInChI=1S/C53H40N2/c1-53(2)50-32-31-44(35-49(50)48-33-39-30-29-38-19-12-13-26-45(38)47(39)36-51(48)53)55(52-28-15-14-27-46(52)37-17-6-3-7-18-37)43-25-16-24-42(34-43)54(40-20-8-4-9-21-40)41-22-10-5-11-23-41/h3-36H,1-2H3
InChIKeyXEUVWELBEZFXKO-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,1-N-diphenyl-3-N-(2-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,1-N-diphenyl-3-N-(2-phenylphenyl)benzene-1,3-diamine (PubChem CID 171052228) 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,1-N-diphenyl-3-N-(2-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,1-N-diphenyl-3-N-(2-phenylphenyl)benzene-1,3-diamine
PubChem CID171052228
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,1-N-diphenyl-3-N-(2-phenylphenyl)benzene-1,3-diamine
SMILESCC1(C)c2ccc(N(c3cccc(N(c4ccccc4)c4ccccc4)c3)c3ccccc3-c3ccccc3)cc2-c2cc3ccc4ccccc4c3cc21
InChIInChI=1S/C53H40N2/c1-53(2)50-32-31-44(35-49(50)48-33-39-30-29-38-19-12-13-26-45(38)47(39)36-51(48)53)55(52-28-15-14-27-46(52)37-17-6-3-7-18-37)43-25-16-24-42(34-43)54(40-20-8-4-9-21-40)41-22-10-5-11-23-41/h3-36H,1-2H3
InChIKeyXEUVWELBEZFXKO-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,1-N-diphenyl-3-N-(2-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,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 171052168
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
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
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
9,9-dimethyl-N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)fluoren-2-amine;9,9-dimethyl-N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)fluoren-3-amine;N-(3-phenanthren-9-ylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline;N-(3-phenanthren-9-ylphenyl)-3-phenyl-N-(4-phenylphenyl)aniline
CID 158155243
N-(4-chrysen-3-ylphenyl)-9,9-dimethyl-N-(2-phenylphenyl)fluoren-3-amine
CID 170675902
8,8-dimethyl-5-N,16-N-di(phenanthren-3-yl)-5-N,16-N-bis(2-phenylphenyl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 118633446
3-N-(10,10-dimethyl-18-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-diphenyl-3-N-[3-(2-phenylphenyl)phenyl]benzene-1,3-diamine
CID 171052277
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
N-(4-chrysen-6-ylphenyl)-9,9-dimethyl-N-(2-phenylphenyl)fluoren-3-amine
CID 170139095
N-(4-benzo[c]phenanthren-5-ylphenyl)-9,9-dimethyl-N-(2-phenylphenyl)fluoren-3-amine
CID 167182689
5-N-(9,9-dimethylfluoren-3-yl)-16-N,16-N-diphenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 121296033

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,1-N-diphenyl-3-N-(2-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,1-N-diphenyl-3-N-(2-phenylphenyl)benzene-1,3-diamine (CID 171052228) 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,1-N-diphenyl-3-N-(2-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,1-N-diphenyl-3-N-(2-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,1-N-diphenyl-3-N-(2-phenylphenyl)benzene-1,3-diamine is CC1(C)c2ccc(N(c3cccc(N(c4ccccc4)c4ccccc4)c3)c3ccccc3-c3ccccc3)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,1-N-diphenyl-3-N-(2-phenylphenyl)benzene-1,3-diamine?
The InChIKey is XEUVWELBEZFXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40N2/c1-53(2)50-32-31-44(35-49(50)48-33-39-30-29-38-19-12-13-26-45(38)47(39)36-51(48)53)55(52-28-15-14-27-46(52)37-17-6-3-7-18-37)43-25-16-24-42(34-43)54(40-20-8-4-9-21-40)41-22-10-5-11-23-41/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,1-N-diphenyl-3-N-(2-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,1-N-diphenyl-3-N-(2-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,1-N-diphenyl-3-N-(2-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 171052228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).