1-N,3-N-bis(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylphenanthrene-1,3-diamine

C56H44N2 — CID 162490122

IUPAC1-N,3-N-bis(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylphenanthrene-1,3-diamine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccccc3)c3cc(N(c4ccccc4)c4ccc5c(c4)-c4ccccc4C5(C)C)c4ccc5ccccc5c4c3)ccc21
InChIInChI=1S/C56H44N2/c1-55(2)50-25-15-13-23-44(50)48-33-40(28-31-52(48)55)57(38-18-7-5-8-19-38)42-35-47-43-22-12-11-17-37(43)27-30-46(47)54(36-42)58(39-20-9-6-10-21-39)41-29-32-53-49(34-41)45-24-14-16-26-51(45)56(53,3)4/h5-36H,1-4H3
InChIKeyHFUNKIOQIHMACE-UHFFFAOYSA-N
MW744.98 g/mol
LogP15.55
Rot. Bonds6

About 1-N,3-N-bis(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylphenanthrene-1,3-diamine

1-N,3-N-bis(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylphenanthrene-1,3-diamine (PubChem CID 162490122) has the molecular formula C56H44N2 and a molecular weight of 744.98 g/mol. Its IUPAC name is 1-N,3-N-bis(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylphenanthrene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-bis(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylphenanthrene-1,3-diamine
PubChem CID162490122
Molecular FormulaC56H44N2
Molecular Weight744.98 g/mol
Exact Mass744.35
IUPAC Name1-N,3-N-bis(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylphenanthrene-1,3-diamine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccccc3)c3cc(N(c4ccccc4)c4ccc5c(c4)-c4ccccc4C5(C)C)c4ccc5ccccc5c4c3)ccc21
InChIInChI=1S/C56H44N2/c1-55(2)50-25-15-13-23-44(50)48-33-40(28-31-52(48)55)57(38-18-7-5-8-19-38)42-35-47-43-22-12-11-17-37(43)27-30-46(47)54(36-42)58(39-20-9-6-10-21-39)41-29-32-53-49(34-41)45-24-14-16-26-51(45)56(53,3)4/h5-36H,1-4H3
InChIKeyHFUNKIOQIHMACE-UHFFFAOYSA-N
XLogP15.55
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.98
LogP ≤ 515.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(9,9-dimethylfluoren-3-yl)-N-(2-phenylphenyl)chrysen-6-amine
CID 170139066
2-N,4-N-bis(9,9-dimethylfluoren-2-yl)-2-N,4-N-diphenylchrysene-2,4-diamine
CID 170410631
N-(4-chrysen-6-ylphenyl)-9,9-dimethyl-N-(3-phenylphenyl)fluoren-3-amine
CID 170139092
10,10-dimethyl-N-phenyl-N-triphenylen-2-ylpentacyclo[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 168740172
N-(4-chrysen-3-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-3-amine
CID 170139377
N-(4-chrysen-6-ylphenyl)-9,9-dimethyl-N-(2-phenylphenyl)fluoren-3-amine
CID 170139095
9,9-dimethyl-N,N-diphenylfluoren-3-amine
CID 126704960
N-(9,9-dimethylfluoren-3-yl)-N-(4-phenylphenyl)triphenylen-2-amine
CID 176605475
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-(9,9-dimethylfluoren-3-yl)-N-(2-naphthalen-2-ylphenyl)chrysen-6-amine
CID 170139071
N-(9,9-dimethylfluoren-2-yl)-N-phenylpentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-10-amine
CID 167087586
N-(4-chrysen-3-ylphenyl)-9,9-dimethyl-N-(2-phenylphenyl)fluoren-3-amine
CID 170675902

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylphenanthrene-1,3-diamine?
The IUPAC name of 1-N,3-N-bis(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylphenanthrene-1,3-diamine (CID 162490122) is 1-N,3-N-bis(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylphenanthrene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-bis(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylphenanthrene-1,3-diamine?
The canonical SMILES for 1-N,3-N-bis(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylphenanthrene-1,3-diamine is CC1(C)c2ccccc2-c2cc(N(c3ccccc3)c3cc(N(c4ccccc4)c4ccc5c(c4)-c4ccccc4C5(C)C)c4ccc5ccccc5c4c3)ccc21.
What is the InChIKey of 1-N,3-N-bis(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylphenanthrene-1,3-diamine?
The InChIKey is HFUNKIOQIHMACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44N2/c1-55(2)50-25-15-13-23-44(50)48-33-40(28-31-52(48)55)57(38-18-7-5-8-19-38)42-35-47-43-22-12-11-17-37(43)27-30-46(47)54(36-42)58(39-20-9-6-10-21-39)41-29-32-53-49(34-41)45-24-14-16-26-51(45)56(53,3)4/h5-36H,1-4H3.
What are the key properties of 1-N,3-N-bis(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylphenanthrene-1,3-diamine?
1-N,3-N-bis(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylphenanthrene-1,3-diamine has a molecular weight of 744.98 g/mol, XLogP of 15.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(9,9-dimethylfluoren-3-yl)-1-N,3-N-diphenylphenanthrene-1,3-diamine is sourced from PubChem (CID 162490122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).