9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N,21-diphenyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-4-amine

C57H39NO — CID 170406529

IUPAC9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N,21-diphenyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-4-amine
SMILESCC1(C)c2cccc(N(c3ccccc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c2-c2c1c1ccccc1c1c2oc2cc(-c3ccccc3)ccc21
InChIInChI=1S/C57H39NO/c1-57(2)49-26-15-27-50(53(49)54-55(57)46-25-14-13-24-45(46)52-47-33-30-38(35-51(47)59-56(52)54)36-16-5-3-6-17-36)58(40-19-7-4-8-20-40)41-31-28-37(29-32-41)48-34-39-18-9-10-21-42(39)43-22-11-12-23-44(43)48/h3-35H,1-2H3
InChIKeyXMODNHSTMKYEFO-UHFFFAOYSA-N
MW753.95 g/mol
LogP16.16
Rot. Bonds5

About 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N,21-diphenyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-4-amine

9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N,21-diphenyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-4-amine (PubChem CID 170406529) has the molecular formula C57H39NO and a molecular weight of 753.95 g/mol. Its IUPAC name is 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N,21-diphenyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-4-amine.

Molecular Properties

Compound Name9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N,21-diphenyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-4-amine
PubChem CID170406529
Molecular FormulaC57H39NO
Molecular Weight753.95 g/mol
Exact Mass753.30
IUPAC Name9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N,21-diphenyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-4-amine
SMILESCC1(C)c2cccc(N(c3ccccc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c2-c2c1c1ccccc1c1c2oc2cc(-c3ccccc3)ccc21
InChIInChI=1S/C57H39NO/c1-57(2)49-26-15-27-50(53(49)54-55(57)46-25-14-13-24-45(46)52-47-33-30-38(35-51(47)59-56(52)54)36-16-5-3-6-17-36)58(40-19-7-4-8-20-40)41-31-28-37(29-32-41)48-34-39-18-9-10-21-42(39)43-22-11-12-23-44(43)48/h3-35H,1-2H3
InChIKeyXMODNHSTMKYEFO-UHFFFAOYSA-N
XLogP16.16
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.95
LogP ≤ 516.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N,21-diphenyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-4-amine with MolForge

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Related Compounds

9,9-dimethyl-4-phenyl-N,N-bis(4-phenylphenyl)-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-22-amine
CID 170406461
N-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-9,9-dimethyl-N-(3-phenylphenyl)fluoren-4-amine
CID 164929204
2-(9,9-dimethylfluoren-4-yl)-N-[4-(3,4-diphenylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)aniline
CID 170135025
N-(4-chrysen-6-ylphenyl)-9,9-dimethyl-N-(3-phenylphenyl)fluoren-4-amine
CID 170139279
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenanthren-9-ylphenyl)-5-phenylnaphtho[2,1-b][1]benzofuran-8-amine
CID 176808372
N-(4-dibenzofuran-4-ylphenyl)-11,11-dimethyl-5-phenyl-N-(4-phenylphenyl)benzo[a]fluoren-7-amine
CID 170372912
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline
CID 168789557
N-(9,9-dimethylfluoren-4-yl)-11,11-dimethyl-N-(4-phenanthren-9-ylphenyl)benzo[a]fluoren-6-amine
CID 164929229
N-naphthalen-1-yl-N-phenyl-18-[4-(N-phenylanilino)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-5-amine
CID 121260370
N-dibenzofuran-3-yl-N-phenyl-9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-amine;N-(9,9-dimethyl-21-hexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaenyl)-N-phenyldibenzofuran-3-amine;N-[4-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)phenyl]-N-phenyldibenzofuran-4-amine
CID 165059455
N-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)dibenzofuran-1-amine
CID 163411525
2-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-4-yl)amino]phenyl]benzenethiol
CID 170406187

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N,21-diphenyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-4-amine?
The IUPAC name of 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N,21-diphenyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-4-amine (CID 170406529) is 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N,21-diphenyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-4-amine.
What is the SMILES notation for 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N,21-diphenyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-4-amine?
The canonical SMILES for 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N,21-diphenyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-4-amine is CC1(C)c2cccc(N(c3ccccc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c2-c2c1c1ccccc1c1c2oc2cc(-c3ccccc3)ccc21.
What is the InChIKey of 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N,21-diphenyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-4-amine?
The InChIKey is XMODNHSTMKYEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39NO/c1-57(2)49-26-15-27-50(53(49)54-55(57)46-25-14-13-24-45(46)52-47-33-30-38(35-51(47)59-56(52)54)36-16-5-3-6-17-36)58(40-19-7-4-8-20-40)41-31-28-37(29-32-41)48-34-39-18-9-10-21-42(39)43-22-11-12-23-44(43)48/h3-35H,1-2H3.
What are the key properties of 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N,21-diphenyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-4-amine?
9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N,21-diphenyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-4-amine has a molecular weight of 753.95 g/mol, XLogP of 16.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N,21-diphenyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaen-4-amine is sourced from PubChem (CID 170406529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).