6-N,13-N-diphenyl-6-N,13-N-bis[4-(N-phenylanilino)phenyl]-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene-6,13-diamine

C62H44N6 — CID 155448302

IUPAC6-N,13-N-diphenyl-6-N,13-N-bis[4-(N-phenylanilino)phenyl]-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene-6,13-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3cc4cnc5cc(N(c6ccccc6)c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc6cnc(c3)c4c65)cc2)cc1
InChIInChI=1S/C62H44N6/c1-7-19-47(20-8-1)65(48-21-9-2-10-22-48)53-31-35-55(36-32-53)67(51-27-15-5-16-28-51)57-39-45-43-64-60-42-58(40-46-44-63-59(41-57)61(45)62(46)60)68(52-29-17-6-18-30-52)56-37-33-54(34-38-56)66(49-23-11-3-12-24-49)50-25-13-4-14-26-50/h1-44H
InChIKeyOKMBBUXZFCMNRD-UHFFFAOYSA-N
MW873.08 g/mol
LogP17.25
Rot. Bonds12

About 6-N,13-N-diphenyl-6-N,13-N-bis[4-(N-phenylanilino)phenyl]-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene-6,13-diamine

6-N,13-N-diphenyl-6-N,13-N-bis[4-(N-phenylanilino)phenyl]-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene-6,13-diamine (PubChem CID 155448302) has the molecular formula C62H44N6 and a molecular weight of 873.08 g/mol. Its IUPAC name is 6-N,13-N-diphenyl-6-N,13-N-bis[4-(N-phenylanilino)phenyl]-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene-6,13-diamine.

Molecular Properties

Compound Name6-N,13-N-diphenyl-6-N,13-N-bis[4-(N-phenylanilino)phenyl]-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene-6,13-diamine
PubChem CID155448302
Molecular FormulaC62H44N6
Molecular Weight873.08 g/mol
Exact Mass872.36
IUPAC Name6-N,13-N-diphenyl-6-N,13-N-bis[4-(N-phenylanilino)phenyl]-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene-6,13-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3cc4cnc5cc(N(c6ccccc6)c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc6cnc(c3)c4c65)cc2)cc1
InChIInChI=1S/C62H44N6/c1-7-19-47(20-8-1)65(48-21-9-2-10-22-48)53-31-35-55(36-32-53)67(51-27-15-5-16-28-51)57-39-45-43-64-60-42-58(40-46-44-63-59(41-57)61(45)62(46)60)68(52-29-17-6-18-30-52)56-37-33-54(34-38-56)66(49-23-11-3-12-24-49)50-25-13-4-14-26-50/h1-44H
InChIKeyOKMBBUXZFCMNRD-UHFFFAOYSA-N
XLogP17.25
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.08
LogP ≤ 517.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-N,13-N-diphenyl-6-N,13-N-bis[4-(N-phenylanilino)phenyl]-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene-6,13-diamine with MolForge

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Related Compounds

4-(4-cyano-N-[13-(N-phenylanilino)-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaen-6-yl]anilino)benzonitrile
CID 155600058
N,N-diphenylaniline;ethene
CID 135186601
2-N,7-N-diphenyl-2-N,7-N-bis(4-phenylphenyl)pyrene-2,7-diamine
CID 59260457
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N-phenylaniline
CID 130353169
3-N-[3-(N-[3-(N-[3-(N-[3,5-bis(N-phenylanilino)phenyl]anilino)phenyl]anilino)-5-(N-phenylanilino)phenyl]anilino)phenyl]-1-N,1-N,3-N,5-N,5-N-pentakis-phenylbenzene-1,3,5-triamine
CID 155054486
ethane;1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine
CID 91310242
5-N,8-N-diphenyl-5-N,8-N-bis[4-(N-phenylanilino)phenyl]quinoxaline-5,8-diamine
CID 58988979
2-N,6-N,6-N-triphenyl-2-N-(4-phenylphenyl)naphthalene-2,6-diamine
CID 166917050
N,N-diphenylaniline;silane
CID 131739129
9,16-dimethyl-7-N,7-N,18-N,18-N-tetraphenyl-3,4,21,22-tetrazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-7,18-diamine
CID 58232291
7-phenyl-N,N-bis(4-quinolin-3-ylphenyl)phenanthren-2-amine
CID 170404726
N,N-diphenyl-4-[4-[4-[2-phenyl-6-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]pyrimidin-4-yl]phenyl]phenyl]aniline
CID 59779628

Frequently Asked Questions

What is the IUPAC name of 6-N,13-N-diphenyl-6-N,13-N-bis[4-(N-phenylanilino)phenyl]-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene-6,13-diamine?
The IUPAC name of 6-N,13-N-diphenyl-6-N,13-N-bis[4-(N-phenylanilino)phenyl]-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene-6,13-diamine (CID 155448302) is 6-N,13-N-diphenyl-6-N,13-N-bis[4-(N-phenylanilino)phenyl]-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene-6,13-diamine.
What is the SMILES notation for 6-N,13-N-diphenyl-6-N,13-N-bis[4-(N-phenylanilino)phenyl]-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene-6,13-diamine?
The canonical SMILES for 6-N,13-N-diphenyl-6-N,13-N-bis[4-(N-phenylanilino)phenyl]-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene-6,13-diamine is c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3cc4cnc5cc(N(c6ccccc6)c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc6cnc(c3)c4c65)cc2)cc1.
What is the InChIKey of 6-N,13-N-diphenyl-6-N,13-N-bis[4-(N-phenylanilino)phenyl]-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene-6,13-diamine?
The InChIKey is OKMBBUXZFCMNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H44N6/c1-7-19-47(20-8-1)65(48-21-9-2-10-22-48)53-31-35-55(36-32-53)67(51-27-15-5-16-28-51)57-39-45-43-64-60-42-58(40-46-44-63-59(41-57)61(45)62(46)60)68(52-29-17-6-18-30-52)56-37-33-54(34-38-56)66(49-23-11-3-12-24-49)50-25-13-4-14-26-50/h1-44H.
What are the key properties of 6-N,13-N-diphenyl-6-N,13-N-bis[4-(N-phenylanilino)phenyl]-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene-6,13-diamine?
6-N,13-N-diphenyl-6-N,13-N-bis[4-(N-phenylanilino)phenyl]-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene-6,13-diamine has a molecular weight of 873.08 g/mol, XLogP of 17.25, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,13-N-diphenyl-6-N,13-N-bis[4-(N-phenylanilino)phenyl]-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4(16),5,7,9,11(15),12-octaene-6,13-diamine is sourced from PubChem (CID 155448302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).