5-(21-cyclohexa-1,5-dien-1-yl-21-azapentacyclo[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)-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-diphenylbenzene-1,3-diamine

C64H45N3 — CID 145370657

IUPAC5-(21-cyclohexa-1,5-dien-1-yl-21-azapentacyclo[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)-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESC1=CC(n2c3ccc(-c4cc(N(c5ccccc5)c5ccc6ccccc6c5)cc(N(c5ccccc5)c5ccc6ccccc6c5)c4)cc3c3c4ccccc4c4ccccc4c32)=CCC1
InChIInChI=1S/C64H45N3/c1-4-22-50(23-5-1)65(53-35-32-44-18-10-12-20-46(44)38-53)55-40-49(41-56(43-55)66(51-24-6-2-7-25-51)54-36-33-45-19-11-13-21-47(45)39-54)48-34-37-62-61(42-48)63-59-30-16-14-28-57(59)58-29-15-17-31-60(58)64(63)67(62)52-26-8-3-9-27-52/h1-2,4-8,10-43H,3,9H2
InChIKeyPKKHUPKNZHICGK-UHFFFAOYSA-N
MW856.09 g/mol
LogP18.20
Rot. Bonds8

About 5-(21-cyclohexa-1,5-dien-1-yl-21-azapentacyclo[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)-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-diphenylbenzene-1,3-diamine

5-(21-cyclohexa-1,5-dien-1-yl-21-azapentacyclo[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)-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-diphenylbenzene-1,3-diamine (PubChem CID 145370657) has the molecular formula C64H45N3 and a molecular weight of 856.09 g/mol. Its IUPAC name is 5-(21-cyclohexa-1,5-dien-1-yl-21-azapentacyclo[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)-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-diphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name5-(21-cyclohexa-1,5-dien-1-yl-21-azapentacyclo[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)-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-diphenylbenzene-1,3-diamine
PubChem CID145370657
Molecular FormulaC64H45N3
Molecular Weight856.09 g/mol
Exact Mass855.36
IUPAC Name5-(21-cyclohexa-1,5-dien-1-yl-21-azapentacyclo[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)-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-diphenylbenzene-1,3-diamine
SMILESC1=CC(n2c3ccc(-c4cc(N(c5ccccc5)c5ccc6ccccc6c5)cc(N(c5ccccc5)c5ccc6ccccc6c5)c4)cc3c3c4ccccc4c4ccccc4c32)=CCC1
InChIInChI=1S/C64H45N3/c1-4-22-50(23-5-1)65(53-35-32-44-18-10-12-20-46(44)38-53)55-40-49(41-56(43-55)66(51-24-6-2-7-25-51)54-36-33-45-19-11-13-21-47(45)39-54)48-34-37-62-61(42-48)63-59-30-16-14-28-57(59)58-29-15-17-31-60(58)64(63)67(62)52-26-8-3-9-27-52/h1-2,4-8,10-43H,3,9H2
InChIKeyPKKHUPKNZHICGK-UHFFFAOYSA-N
XLogP18.20
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.09
LogP ≤ 518.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(21-cyclohexa-1,5-dien-1-yl-21-azapentacyclo[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)-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-diphenylbenzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N,3-N-diphenyl-5-(21-phenyl-21-azapentacyclo[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)-1-N,3-N-bis(6-phenylnaphthalen-2-yl)benzene-1,3-diamine
CID 88873405
1-N,1-N,3-N,3-N-tetraphenyl-5-(21-phenyl-21-azapentacyclo[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)benzene-1,3-diamine
CID 88873374
bis(1-N,3-N-dinaphthalen-2-yl-1-N,3-N-bis(4-phenylphenyl)-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine);1-N,3-N-diphenyl-1-N,3-N-bis(4-phenylphenyl)-5-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]benzene-1,3-diamine;1-N,1-N,3-N,3-N-tetraphenyl-5-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]benzene-1,3-diamine
CID 159121295
N-[4-(10-cyclohexa-1,5-dien-1-yl-1-phenylpyrazolo[5,4-a]carbazol-7-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 90231391
20-cyclohexa-1,5-dien-1-yl-16-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5(22),6,8(23),9,11,13(21),14(19),15,17-undecaene
CID 145347622
N-[4-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)phenyl]-N-(9-fluoren-9-ylidenefluoren-2-yl)phenanthren-2-amine
CID 88951489
1-N,1-N,3-N,3-N-tetranaphthalen-2-yl-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine
CID 129175591
N-[3-[9-(3,5-diphenylphenyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 118087581
3-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N,3-N-diphenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine
CID 129256040
3-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N,3-N-diphenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine;1-N,1-N,3-N,3-N-tetraphenyl-5-[3-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine
CID 162088224
benzene;4-[6-(4-bromophenyl)-9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl]-N-methyl-N-phenylaniline
CID 145407612
13,13-dimethyl-N-(3-naphthalen-2-ylphenyl)-N,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15-octaen-5-amine
CID 70886014

Frequently Asked Questions

What is the IUPAC name of 5-(21-cyclohexa-1,5-dien-1-yl-21-azapentacyclo[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)-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-diphenylbenzene-1,3-diamine?
The IUPAC name of 5-(21-cyclohexa-1,5-dien-1-yl-21-azapentacyclo[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)-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-diphenylbenzene-1,3-diamine (CID 145370657) is 5-(21-cyclohexa-1,5-dien-1-yl-21-azapentacyclo[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)-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-diphenylbenzene-1,3-diamine.
What is the SMILES notation for 5-(21-cyclohexa-1,5-dien-1-yl-21-azapentacyclo[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)-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-diphenylbenzene-1,3-diamine?
The canonical SMILES for 5-(21-cyclohexa-1,5-dien-1-yl-21-azapentacyclo[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)-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-diphenylbenzene-1,3-diamine is C1=CC(n2c3ccc(-c4cc(N(c5ccccc5)c5ccc6ccccc6c5)cc(N(c5ccccc5)c5ccc6ccccc6c5)c4)cc3c3c4ccccc4c4ccccc4c32)=CCC1.
What is the InChIKey of 5-(21-cyclohexa-1,5-dien-1-yl-21-azapentacyclo[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)-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-diphenylbenzene-1,3-diamine?
The InChIKey is PKKHUPKNZHICGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H45N3/c1-4-22-50(23-5-1)65(53-35-32-44-18-10-12-20-46(44)38-53)55-40-49(41-56(43-55)66(51-24-6-2-7-25-51)54-36-33-45-19-11-13-21-47(45)39-54)48-34-37-62-61(42-48)63-59-30-16-14-28-57(59)58-29-15-17-31-60(58)64(63)67(62)52-26-8-3-9-27-52/h1-2,4-8,10-43H,3,9H2.
What are the key properties of 5-(21-cyclohexa-1,5-dien-1-yl-21-azapentacyclo[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)-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-diphenylbenzene-1,3-diamine?
5-(21-cyclohexa-1,5-dien-1-yl-21-azapentacyclo[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)-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-diphenylbenzene-1,3-diamine has a molecular weight of 856.09 g/mol, XLogP of 18.20, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(21-cyclohexa-1,5-dien-1-yl-21-azapentacyclo[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)-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 145370657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).