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

About 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

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 (PubChem CID 88873374) has the molecular formula C56H39N3 and a molecular weight of 753.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	88873374
Molecular Formula	C56H39N3
Molecular Weight	753.95 g/mol
Exact Mass	753.31
IUPAC Name	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
SMILES	c1ccc(N(c2ccccc2)c2cc(-c3ccc4c(c3)c3c5ccccc5c5ccccc5c3n4-c3ccccc3)cc(N(c3ccccc3)c3ccccc3)c2)cc1
InChI	InChI=1S/C56H39N3/c1-6-20-42(21-7-1)57(43-22-8-2-9-23-43)47-36-41(37-48(39-47)58(44-24-10-3-11-25-44)45-26-12-4-13-27-45)40-34-35-54-53(38-40)55-51-32-18-16-30-49(51)50-31-17-19-33-52(50)56(55)59(54)46-28-14-5-15-29-46/h1-39H
InChIKey	KNUKBVPJHJWGFH-UHFFFAOYSA-N
XLogP	15.70
TPSA	11.41 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	8
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.95
LogP ≤ 5	15.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is c1ccc(N(c2ccccc2)c2cc(-c3ccc4c(c3)c3c5ccccc5c5ccccc5c3n4-c3ccccc3)cc(N(c3ccccc3)c3ccccc3)c2)cc1.

What is the InChIKey of 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?

The InChIKey is KNUKBVPJHJWGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N3/c1-6-20-42(21-7-1)57(43-22-8-2-9-23-43)47-36-41(37-48(39-47)58(44-24-10-3-11-25-44)45-26-12-4-13-27-45)40-34-35-54-53(38-40)55-51-32-18-16-30-49(51)50-31-17-19-33-52(50)56(55)59(54)46-28-14-5-15-29-46/h1-39H.

What are the key properties of 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?

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 has a molecular weight of 753.95 g/mol, XLogP of 15.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 88873374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).