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

C59H44N2 — CID 171052164

IUPAC3-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
SMILESCC1(C)c2cc3c(ccc4ccccc43)cc2-c2cccc(N(c3ccc(-c4ccccc4-c4ccccc4)cc3)c3cccc(N(c4ccccc4)c4ccccc4)c3)c21
InChIInChI=1S/C59H44N2/c1-59(2)56-40-54-44(33-32-42-20-12-13-29-52(42)54)38-55(56)53-30-17-31-57(58(53)59)61(47-36-34-43(35-37-47)51-28-15-14-27-50(51)41-18-6-3-7-19-41)49-26-16-25-48(39-49)60(45-21-8-4-9-22-45)46-23-10-5-11-24-46/h3-40H,1-2H3
InChIKeyRPWVQPLSRXZIFH-UHFFFAOYSA-N
MW781.02 g/mol
LogP16.57
Rot. Bonds8

About 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

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 (PubChem CID 171052164) has the molecular formula C59H44N2 and a molecular weight of 781.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID171052164
Molecular FormulaC59H44N2
Molecular Weight781.02 g/mol
Exact Mass780.35
IUPAC Name3-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
SMILESCC1(C)c2cc3c(ccc4ccccc43)cc2-c2cccc(N(c3ccc(-c4ccccc4-c4ccccc4)cc3)c3cccc(N(c4ccccc4)c4ccccc4)c3)c21
InChIInChI=1S/C59H44N2/c1-59(2)56-40-54-44(33-32-42-20-12-13-29-52(42)54)38-55(56)53-30-17-31-57(58(53)59)61(47-36-34-43(35-37-47)51-28-15-14-27-50(51)41-18-6-3-7-19-41)49-26-16-25-48(39-49)60(45-21-8-4-9-22-45)46-23-10-5-11-24-46/h3-40H,1-2H3
InChIKeyRPWVQPLSRXZIFH-UHFFFAOYSA-N
XLogP16.57
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.02
LogP ≤ 516.57
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-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 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
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
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
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)fluoren-1-amine;9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)fluoren-2-amine;9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)fluoren-1-amine;N-(3,4-diphenylphenyl)-9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)fluoren-2-amine
CID 163744391
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
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
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
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
N-(9,9-dimethylfluoren-2-yl)-10-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]phenanthren-3-amine;N-(9,9-dimethylfluoren-2-yl)-10-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenanthren-3-amine;N,10-diphenyl-N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]phenanthren-3-amine;N,10-diphenyl-N-[4-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]phenanthren-3-amine;methane;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N,10-diphenylphenanthren-3-amine
CID 158051801
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)fluoren-1-amine
CID 167324472
9,9-dimethyl-2-N,7-N-dinaphthalen-1-yl-2-N,7-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]fluorene-2,7-diamine
CID 58713802

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cc3c(ccc4ccccc43)cc2-c2cccc(N(c3ccc(-c4ccccc4-c4ccccc4)cc3)c3cccc(N(c4ccccc4)c4ccccc4)c3)c21.
What is the InChIKey of 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?
The InChIKey is RPWVQPLSRXZIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H44N2/c1-59(2)56-40-54-44(33-32-42-20-12-13-29-52(42)54)38-55(56)53-30-17-31-57(58(53)59)61(47-36-34-43(35-37-47)51-28-15-14-27-50(51)41-18-6-3-7-19-41)49-26-16-25-48(39-49)60(45-21-8-4-9-22-45)46-23-10-5-11-24-46/h3-40H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 781.02 g/mol, XLogP of 16.57, 8 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-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 is sourced from PubChem (CID 171052164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).