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

About 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

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 (PubChem CID 88873405) has the molecular formula C76H51N3 and a molecular weight of 1006.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	88873405
Molecular Formula	C76H51N3
Molecular Weight	1006.27 g/mol
Exact Mass	1005.41
IUPAC Name	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
SMILES	c1ccc(-c2ccc3cc(N(c4ccccc4)c4cc(-c5ccc6c(c5)c5c7ccccc7c7ccccc7c5n6-c5ccccc5)cc(N(c5ccccc5)c5ccc6cc(-c7ccccc7)ccc6c5)c4)ccc3c2)cc1
InChI	InChI=1S/C76H51N3/c1-6-20-52(21-7-1)54-34-36-58-46-65(41-38-56(58)44-54)77(62-24-10-3-11-25-62)67-48-61(49-68(51-67)78(63-26-12-4-13-27-63)66-42-39-57-45-55(35-37-59(57)47-66)53-22-8-2-9-23-53)60-40-43-74-73(50-60)75-71-32-18-16-30-69(71)70-31-17-19-33-72(70)76(75)79(74)64-28-14-5-15-29-64/h1-51H
InChIKey	UWINFMXQSNQXGA-UHFFFAOYSA-N
XLogP	21.34
TPSA	11.41 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	10
Heavy Atoms	79
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.27
LogP ≤ 5	21.34
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,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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is c1ccc(-c2ccc3cc(N(c4ccccc4)c4cc(-c5ccc6c(c5)c5c7ccccc7c7ccccc7c5n6-c5ccccc5)cc(N(c5ccccc5)c5ccc6cc(-c7ccccc7)ccc6c5)c4)ccc3c2)cc1.

What is the InChIKey of 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?

The InChIKey is UWINFMXQSNQXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H51N3/c1-6-20-52(21-7-1)54-34-36-58-46-65(41-38-56(58)44-54)77(62-24-10-3-11-25-62)67-48-61(49-68(51-67)78(63-26-12-4-13-27-63)66-42-39-57-45-55(35-37-59(57)47-66)53-22-8-2-9-23-53)60-40-43-74-73(50-60)75-71-32-18-16-30-69(71)70-31-17-19-33-72(70)76(75)79(74)64-28-14-5-15-29-64/h1-51H.

What are the key properties of 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?

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 has a molecular weight of 1006.27 g/mol, XLogP of 21.34, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 88873405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).