9-N,9-N,20-N,20-N-tetrakis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene-9,20-diamine

C54H42N2 — CID 59805356

IUPAC9-N,9-N,20-N,20-N-tetrakis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene-9,20-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc3c4ccccc4c4cc(N(c5ccc(C)cc5)c5ccc(C)cc5)c5ccccc5c4c3c3ccccc23)cc1
InChIInChI=1S/C54H42N2/c1-35-17-25-39(26-18-35)55(40-27-19-36(2)20-28-40)51-33-49-43-11-5-6-12-44(43)50-34-52(56(41-29-21-37(3)22-30-41)42-31-23-38(4)24-32-42)46-14-8-10-16-48(46)54(50)53(49)47-15-9-7-13-45(47)51/h5-34H,1-4H3
InChIKeyWQUFPCMAWMLSSZ-UHFFFAOYSA-N
MW718.94 g/mol
LogP15.63
Rot. Bonds6

About 9-N,9-N,20-N,20-N-tetrakis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene-9,20-diamine

9-N,9-N,20-N,20-N-tetrakis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene-9,20-diamine (PubChem CID 59805356) has the molecular formula C54H42N2 and a molecular weight of 718.94 g/mol. Its IUPAC name is 9-N,9-N,20-N,20-N-tetrakis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene-9,20-diamine.

Molecular Properties

Compound Name9-N,9-N,20-N,20-N-tetrakis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene-9,20-diamine
PubChem CID59805356
Molecular FormulaC54H42N2
Molecular Weight718.94 g/mol
Exact Mass718.33
IUPAC Name9-N,9-N,20-N,20-N-tetrakis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene-9,20-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc3c4ccccc4c4cc(N(c5ccc(C)cc5)c5ccc(C)cc5)c5ccccc5c4c3c3ccccc23)cc1
InChIInChI=1S/C54H42N2/c1-35-17-25-39(26-18-35)55(40-27-19-36(2)20-28-40)51-33-49-43-11-5-6-12-44(43)50-34-52(56(41-29-21-37(3)22-30-41)42-31-23-38(4)24-32-42)46-14-8-10-16-48(46)54(50)53(49)47-15-9-7-13-45(47)51/h5-34H,1-4H3
InChIKeyWQUFPCMAWMLSSZ-UHFFFAOYSA-N
XLogP15.63
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.94
LogP ≤ 515.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-N,9-N,20-N,20-N-tetrakis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene-9,20-diamine with MolForge

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Related Compounds

6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine
CID 137470587
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CID 58612530
9-N,9-N,15-N,15-N-tetrakis(4-methylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 90263216
N,N-bis(4-methylphenyl)benzo[c]phenanthren-5-amine
CID 58526455
5-N,5-N,18-N,18-N-tetrakis(4-methylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine
CID 89010641
9-N,20-N-bis(4-tert-butylphenyl)-13,14,15,16-tetrafluoro-9-N,20-N-bis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene-9,20-diamine
CID 59805296
2-methyl-6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 59793119
ethane;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 91063235
1-N,5-N-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-N,5-N-bis(4-methylphenyl)naphthalene-1,5-diamine
CID 20754064
6-N,12-N-bis(3,5-diethylphenyl)-6-N-(4-methylphenyl)-12-N-(4-trimethylsilylphenyl)chrysene-6,12-diamine
CID 58098957
N-(4-methylphenyl)-12-[(4-methylphenyl)-phenylmethyl]-N-phenylchrysen-6-amine
CID 139496392
6-N-(4-methylphenyl)-6-N,12-N-bis(3,4,5-trimethylphenyl)-12-N-(4-trimethylsilylphenyl)chrysene-6,12-diamine
CID 58098964

Frequently Asked Questions

What is the IUPAC name of 9-N,9-N,20-N,20-N-tetrakis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene-9,20-diamine?
The IUPAC name of 9-N,9-N,20-N,20-N-tetrakis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene-9,20-diamine (CID 59805356) is 9-N,9-N,20-N,20-N-tetrakis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene-9,20-diamine.
What is the SMILES notation for 9-N,9-N,20-N,20-N-tetrakis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene-9,20-diamine?
The canonical SMILES for 9-N,9-N,20-N,20-N-tetrakis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene-9,20-diamine is Cc1ccc(N(c2ccc(C)cc2)c2cc3c4ccccc4c4cc(N(c5ccc(C)cc5)c5ccc(C)cc5)c5ccccc5c4c3c3ccccc23)cc1.
What is the InChIKey of 9-N,9-N,20-N,20-N-tetrakis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene-9,20-diamine?
The InChIKey is WQUFPCMAWMLSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N2/c1-35-17-25-39(26-18-35)55(40-27-19-36(2)20-28-40)51-33-49-43-11-5-6-12-44(43)50-34-52(56(41-29-21-37(3)22-30-41)42-31-23-38(4)24-32-42)46-14-8-10-16-48(46)54(50)53(49)47-15-9-7-13-45(47)51/h5-34H,1-4H3.
What are the key properties of 9-N,9-N,20-N,20-N-tetrakis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene-9,20-diamine?
9-N,9-N,20-N,20-N-tetrakis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene-9,20-diamine has a molecular weight of 718.94 g/mol, XLogP of 15.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,9-N,20-N,20-N-tetrakis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene-9,20-diamine is sourced from PubChem (CID 59805356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).