3-N-(10,10-diphenyl-21-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)-1-N-phenyl-1-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine

C69H48N2 — CID 171052292

IUPAC3-N-(10,10-diphenyl-21-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)-1-N-phenyl-1-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine
SMILESc1ccc(-c2ccc(N(c3cccc(N(c4ccccc4)c4cccc(-c5ccccc5)c4)c3)c3cc4ccccc4c4cc5c(cc34)-c3ccccc3C5(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C69H48N2/c1-6-22-49(23-7-1)51-40-42-57(43-41-51)71(60-36-21-35-59(46-60)70(56-32-14-5-15-33-56)58-34-20-27-52(44-58)50-24-8-2-9-25-50)68-45-53-26-16-17-37-61(53)63-48-67-64(47-65(63)68)62-38-18-19-39-66(62)69(67,54-28-10-3-11-29-54)55-30-12-4-13-31-55/h1-48H
InChIKeyBYHHJDPRGSQTBB-UHFFFAOYSA-N
MW905.16 g/mol
LogP18.63
Rot. Bonds10

About 3-N-(10,10-diphenyl-21-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)-1-N-phenyl-1-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine

3-N-(10,10-diphenyl-21-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)-1-N-phenyl-1-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine (PubChem CID 171052292) has the molecular formula C69H48N2 and a molecular weight of 905.16 g/mol. Its IUPAC name is 3-N-(10,10-diphenyl-21-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)-1-N-phenyl-1-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(10,10-diphenyl-21-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)-1-N-phenyl-1-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine
PubChem CID171052292
Molecular FormulaC69H48N2
Molecular Weight905.16 g/mol
Exact Mass904.38
IUPAC Name3-N-(10,10-diphenyl-21-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)-1-N-phenyl-1-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine
SMILESc1ccc(-c2ccc(N(c3cccc(N(c4ccccc4)c4cccc(-c5ccccc5)c4)c3)c3cc4ccccc4c4cc5c(cc34)-c3ccccc3C5(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C69H48N2/c1-6-22-49(23-7-1)51-40-42-57(43-41-51)71(60-36-21-35-59(46-60)70(56-32-14-5-15-33-56)58-34-20-27-52(44-58)50-24-8-2-9-25-50)68-45-53-26-16-17-37-61(53)63-48-67-64(47-65(63)68)62-38-18-19-39-66(62)69(67,54-28-10-3-11-29-54)55-30-12-4-13-31-55/h1-48H
InChIKeyBYHHJDPRGSQTBB-UHFFFAOYSA-N
XLogP18.63
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.16
LogP ≤ 518.63
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-diphenyl-21-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)-1-N-phenyl-1-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine with MolForge

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Related Compounds

N-(3-phenylphenyl)-N-(7,9,9-triphenylfluoren-2-yl)phenanthren-9-amine
CID 155304763
N-(9,9-diphenylfluoren-3-yl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-9-amine
CID 155304646
N-(9,9-diphenylfluoren-2-yl)-N-(4-phenylphenyl)phenanthren-9-amine
CID 142589044
N-[4-(2-phenylphenyl)phenyl]-N-(7,9,9-triphenylfluoren-2-yl)phenanthren-9-amine
CID 155303585
N-(9,9-diphenylfluoren-3-yl)-N-[4-[4-(2-phenylphenyl)phenyl]phenyl]phenanthren-9-amine
CID 155304018
N-(9,9-diphenylfluoren-2-yl)-N-[4-(2-phenylphenyl)phenyl]phenanthren-9-amine
CID 153471165
N-(9,9-diphenylfluoren-2-yl)-N-phenylphenanthren-9-amine
CID 142589088
N-(9,9-diphenylfluoren-2-yl)-N-[4-(4-phenylphenyl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaen-19-amine
CID 167412464
N-(3-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-3-amine
CID 142614746
N-(3-naphthalen-1-ylphenyl)-9,9-diphenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 167323845
N-[4-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-N-naphthalen-1-ylnaphthalen-1-amine
CID 146247670
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

Frequently Asked Questions

What is the IUPAC name of 3-N-(10,10-diphenyl-21-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)-1-N-phenyl-1-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine?
The IUPAC name of 3-N-(10,10-diphenyl-21-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)-1-N-phenyl-1-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine (CID 171052292) is 3-N-(10,10-diphenyl-21-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)-1-N-phenyl-1-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(10,10-diphenyl-21-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)-1-N-phenyl-1-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(10,10-diphenyl-21-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)-1-N-phenyl-1-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine is c1ccc(-c2ccc(N(c3cccc(N(c4ccccc4)c4cccc(-c5ccccc5)c4)c3)c3cc4ccccc4c4cc5c(cc34)-c3ccccc3C5(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of 3-N-(10,10-diphenyl-21-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)-1-N-phenyl-1-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine?
The InChIKey is BYHHJDPRGSQTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H48N2/c1-6-22-49(23-7-1)51-40-42-57(43-41-51)71(60-36-21-35-59(46-60)70(56-32-14-5-15-33-56)58-34-20-27-52(44-58)50-24-8-2-9-25-50)68-45-53-26-16-17-37-61(53)63-48-67-64(47-65(63)68)62-38-18-19-39-66(62)69(67,54-28-10-3-11-29-54)55-30-12-4-13-31-55/h1-48H.
What are the key properties of 3-N-(10,10-diphenyl-21-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)-1-N-phenyl-1-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine?
3-N-(10,10-diphenyl-21-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)-1-N-phenyl-1-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine has a molecular weight of 905.16 g/mol, XLogP of 18.63, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(10,10-diphenyl-21-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl)-1-N-phenyl-1-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 171052292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).