5-[4-(N-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenylanilino)phenyl]-N,N-diphenyl-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-18-amine

C63H46N2O — CID 121275494

IUPAC5-[4-(N-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenylanilino)phenyl]-N,N-diphenyl-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-18-amine
SMILESCC1C=C(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4c4c6ccc(N(c7ccccc7)c7ccccc7)cc6oc54)cc3)cc2)C=CC1
InChIInChI=1S/C63H46N2O/c1-43-14-13-17-48(40-43)46-26-33-53(34-27-46)64(52-31-24-45(25-32-52)44-15-5-2-6-16-44)54-35-28-47(29-36-54)49-30-38-58-60(41-49)56-22-11-12-23-57(56)62-59-39-37-55(42-61(59)66-63(58)62)65(50-18-7-3-8-19-50)51-20-9-4-10-21-51/h2-13,15-43H,14H2,1H3
InChIKeyRJANJCLAMKXRIB-UHFFFAOYSA-N
MW847.07 g/mol
LogP18.15
Rot. Bonds9

About 5-[4-(N-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenylanilino)phenyl]-N,N-diphenyl-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-18-amine

5-[4-(N-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenylanilino)phenyl]-N,N-diphenyl-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-18-amine (PubChem CID 121275494) has the molecular formula C63H46N2O and a molecular weight of 847.07 g/mol. Its IUPAC name is 5-[4-(N-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenylanilino)phenyl]-N,N-diphenyl-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-18-amine.

Molecular Properties

Compound Name5-[4-(N-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenylanilino)phenyl]-N,N-diphenyl-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-18-amine
PubChem CID121275494
Molecular FormulaC63H46N2O
Molecular Weight847.07 g/mol
Exact Mass846.36
IUPAC Name5-[4-(N-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenylanilino)phenyl]-N,N-diphenyl-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-18-amine
SMILESCC1C=C(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4c4c6ccc(N(c7ccccc7)c7ccccc7)cc6oc54)cc3)cc2)C=CC1
InChIInChI=1S/C63H46N2O/c1-43-14-13-17-48(40-43)46-26-33-53(34-27-46)64(52-31-24-45(25-32-52)44-15-5-2-6-16-44)54-35-28-47(29-36-54)49-30-38-58-60(41-49)56-22-11-12-23-57(56)62-59-39-37-55(42-61(59)66-63(58)62)65(50-18-7-3-8-19-50)51-20-9-4-10-21-51/h2-13,15-43H,14H2,1H3
InChIKeyRJANJCLAMKXRIB-UHFFFAOYSA-N
XLogP18.15
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.07
LogP ≤ 518.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[4-(N-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenylanilino)phenyl]-N,N-diphenyl-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-18-amine with MolForge

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Related Compounds

4-phenyl-N-(4-phenylphenyl)-N-[4-[18-[4-(4-phenyl-N-(4-phenylphenyl)anilino)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-yl]phenyl]aniline;5-N,5-N,18-N,18-N-tetrakis(4-phenylphenyl)-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-decaene-5,18-diamine
CID 158006523
N,N-bis(4-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine
CID 171433676
5-N,18-N-bis(4-methylphenyl)-5-N,18-N-diphenyl-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-decaene-5,18-diamine
CID 121260427
N,N-bis(4-phenylphenyl)-28-oxaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-4-amine
CID 130465201
3-N-dibenzofuran-3-yl-5-[4-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 134471561
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,N-diphenyl-5-[6-(N-phenylanilino)-7,8-dihydronaphthalen-2-yl]-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-18-amine
CID 121275474
4-phenyl-N-[4-(17-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-18-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171433109
18-N-dibenzofuran-4-yl-5-N-phenyl-18-N-(2-phenylphenyl)-5-N-(4-phenylphenyl)-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-decaene-5,18-diamine
CID 121260290
18-phenyl-5-(3-phenylphenyl)-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-decaene
CID 118933535
N,N-diphenyl-4-(6-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)aniline
CID 169280672
5-N,18-N-di(phenanthren-3-yl)-5-N,18-N-diphenyl-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-decaene-5,18-diamine
CID 121260416

Frequently Asked Questions

What is the IUPAC name of 5-[4-(N-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenylanilino)phenyl]-N,N-diphenyl-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-18-amine?
The IUPAC name of 5-[4-(N-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenylanilino)phenyl]-N,N-diphenyl-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-18-amine (CID 121275494) is 5-[4-(N-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenylanilino)phenyl]-N,N-diphenyl-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-18-amine.
What is the SMILES notation for 5-[4-(N-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenylanilino)phenyl]-N,N-diphenyl-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-18-amine?
The canonical SMILES for 5-[4-(N-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenylanilino)phenyl]-N,N-diphenyl-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-18-amine is CC1C=C(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)c4ccccc4c4c6ccc(N(c7ccccc7)c7ccccc7)cc6oc54)cc3)cc2)C=CC1.
What is the InChIKey of 5-[4-(N-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenylanilino)phenyl]-N,N-diphenyl-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-18-amine?
The InChIKey is RJANJCLAMKXRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H46N2O/c1-43-14-13-17-48(40-43)46-26-33-53(34-27-46)64(52-31-24-45(25-32-52)44-15-5-2-6-16-44)54-35-28-47(29-36-54)49-30-38-58-60(41-49)56-22-11-12-23-57(56)62-59-39-37-55(42-61(59)66-63(58)62)65(50-18-7-3-8-19-50)51-20-9-4-10-21-51/h2-13,15-43H,14H2,1H3.
What are the key properties of 5-[4-(N-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenylanilino)phenyl]-N,N-diphenyl-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-18-amine?
5-[4-(N-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenylanilino)phenyl]-N,N-diphenyl-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-18-amine has a molecular weight of 847.07 g/mol, XLogP of 18.15, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(N-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-4-phenylanilino)phenyl]-N,N-diphenyl-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-18-amine is sourced from PubChem (CID 121275494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).