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

C64H38N4 — CID 58370901

IUPAC6-[4-[4-(12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaen-6-yl)phenyl]phenyl]-12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene
SMILESc1ccc(-c2cc(-c3ccccc3)c3ccc4nc(-c5ccc(-c6ccc(-c7nc8ccc9c(-c%10ccccc%10)cc(-c%10ccccc%10)c%10ccc(n7)c8c9%10)cc6)cc5)nc5ccc2c3c54)cc1
InChIInChI=1S/C64H38N4/c1-5-13-41(14-6-1)51-37-52(42-15-7-2-8-16-42)48-30-34-56-61-55(33-29-47(51)59(48)61)65-63(66-56)45-25-21-39(22-26-45)40-23-27-46(28-24-40)64-67-57-35-31-49-53(43-17-9-3-10-18-43)38-54(44-19-11-4-12-20-44)50-32-36-58(68-64)62(57)60(49)50/h1-38H
InChIKeyHOFUOZURDYMVSN-UHFFFAOYSA-N
MW863.04 g/mol
LogP16.73
Rot. Bonds7

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

6-[4-[4-(12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaen-6-yl)phenyl]phenyl]-12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene (PubChem CID 58370901) has the molecular formula C64H38N4 and a molecular weight of 863.04 g/mol. Its IUPAC name is 6-[4-[4-(12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaen-6-yl)phenyl]phenyl]-12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene.

Molecular Properties

Compound Name6-[4-[4-(12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaen-6-yl)phenyl]phenyl]-12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene
PubChem CID58370901
Molecular FormulaC64H38N4
Molecular Weight863.04 g/mol
Exact Mass862.31
IUPAC Name6-[4-[4-(12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaen-6-yl)phenyl]phenyl]-12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene
SMILESc1ccc(-c2cc(-c3ccccc3)c3ccc4nc(-c5ccc(-c6ccc(-c7nc8ccc9c(-c%10ccccc%10)cc(-c%10ccccc%10)c%10ccc(n7)c8c9%10)cc6)cc5)nc5ccc2c3c54)cc1
InChIInChI=1S/C64H38N4/c1-5-13-41(14-6-1)51-37-52(42-15-7-2-8-16-42)48-30-34-56-61-55(33-29-47(51)59(48)61)65-63(66-56)45-25-21-39(22-26-45)40-23-27-46(28-24-40)64-67-57-35-31-49-53(43-17-9-3-10-18-43)38-54(44-19-11-4-12-20-44)50-32-36-58(68-64)62(57)60(49)50/h1-38H
InChIKeyHOFUOZURDYMVSN-UHFFFAOYSA-N
XLogP16.73
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.04
LogP ≤ 516.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaen-6-yl)phenyl]phenyl]-12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene?
The IUPAC name of 6-[4-[4-(12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaen-6-yl)phenyl]phenyl]-12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene (CID 58370901) is 6-[4-[4-(12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaen-6-yl)phenyl]phenyl]-12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene.
What is the SMILES notation for 6-[4-[4-(12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaen-6-yl)phenyl]phenyl]-12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene?
The canonical SMILES for 6-[4-[4-(12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaen-6-yl)phenyl]phenyl]-12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene is c1ccc(-c2cc(-c3ccccc3)c3ccc4nc(-c5ccc(-c6ccc(-c7nc8ccc9c(-c%10ccccc%10)cc(-c%10ccccc%10)c%10ccc(n7)c8c9%10)cc6)cc5)nc5ccc2c3c54)cc1.
What is the InChIKey of 6-[4-[4-(12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaen-6-yl)phenyl]phenyl]-12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene?
The InChIKey is HOFUOZURDYMVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38N4/c1-5-13-41(14-6-1)51-37-52(42-15-7-2-8-16-42)48-30-34-56-61-55(33-29-47(51)59(48)61)65-63(66-56)45-25-21-39(22-26-45)40-23-27-46(28-24-40)64-67-57-35-31-49-53(43-17-9-3-10-18-43)38-54(44-19-11-4-12-20-44)50-32-36-58(68-64)62(57)60(49)50/h1-38H.
What are the key properties of 6-[4-[4-(12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaen-6-yl)phenyl]phenyl]-12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene?
6-[4-[4-(12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaen-6-yl)phenyl]phenyl]-12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene has a molecular weight of 863.04 g/mol, XLogP of 16.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaen-6-yl)phenyl]phenyl]-12,14-diphenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene is sourced from PubChem (CID 58370901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).