N-(2,4-dimethylphenyl)-12-[(2,4-dimethylphenyl)-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]methyl]-N-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysen-6-amine

C87H87N — CID 58239802

IUPACN-(2,4-dimethylphenyl)-12-[(2,4-dimethylphenyl)-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]methyl]-N-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysen-6-amine
SMILESCc1ccc(C(c2ccc(-c3ccc(-c4ccc(C(C)(C)CC(C)(C)C)cc4)cc3)cc2)c2cc3c4ccccc4c(N(c4ccc(-c5ccc(-c6ccc(C(C)(C)CC(C)(C)C)cc6)cc5)cc4)c4ccc(C)cc4C)cc3c3ccccc23)c(C)c1
InChIInChI=1S/C87H87N/c1-57-23-49-73(59(3)51-57)83(69-35-33-65(34-36-69)61-25-27-62(28-26-61)66-37-43-70(44-38-66)86(11,12)55-84(5,6)7)80-53-78-76-21-17-18-22-77(76)82(54-79(78)74-19-15-16-20-75(74)80)88(81-50-24-58(2)52-60(81)4)72-47-41-68(42-48-72)64-31-29-63(30-32-64)67-39-45-71(46-40-67)87(13,14)56-85(8,9)10/h15-54,83H,55-56H2,1-14H3
InChIKeyJUGONKWIOOMAOI-UHFFFAOYSA-N
MW1146.66 g/mol
LogP25.13
Rot. Bonds14

About N-(2,4-dimethylphenyl)-12-[(2,4-dimethylphenyl)-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]methyl]-N-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysen-6-amine

N-(2,4-dimethylphenyl)-12-[(2,4-dimethylphenyl)-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]methyl]-N-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysen-6-amine (PubChem CID 58239802) has the molecular formula C87H87N and a molecular weight of 1146.66 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-12-[(2,4-dimethylphenyl)-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]methyl]-N-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysen-6-amine.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-12-[(2,4-dimethylphenyl)-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]methyl]-N-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysen-6-amine
PubChem CID58239802
Molecular FormulaC87H87N
Molecular Weight1146.66 g/mol
Exact Mass1145.68
IUPAC NameN-(2,4-dimethylphenyl)-12-[(2,4-dimethylphenyl)-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]methyl]-N-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysen-6-amine
SMILESCc1ccc(C(c2ccc(-c3ccc(-c4ccc(C(C)(C)CC(C)(C)C)cc4)cc3)cc2)c2cc3c4ccccc4c(N(c4ccc(-c5ccc(-c6ccc(C(C)(C)CC(C)(C)C)cc6)cc5)cc4)c4ccc(C)cc4C)cc3c3ccccc23)c(C)c1
InChIInChI=1S/C87H87N/c1-57-23-49-73(59(3)51-57)83(69-35-33-65(34-36-69)61-25-27-62(28-26-61)66-37-43-70(44-38-66)86(11,12)55-84(5,6)7)80-53-78-76-21-17-18-22-77(76)82(54-79(78)74-19-15-16-20-75(74)80)88(81-50-24-58(2)52-60(81)4)72-47-41-68(42-48-72)64-31-29-63(30-32-64)67-39-45-71(46-40-67)87(13,14)56-85(8,9)10/h15-54,83H,55-56H2,1-14H3
InChIKeyJUGONKWIOOMAOI-UHFFFAOYSA-N
XLogP25.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001146.66
LogP ≤ 525.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(2,4-dimethylphenyl)-12-[(2,4-dimethylphenyl)-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]methyl]-N-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysen-6-amine with MolForge

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Related Compounds

6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysene-6,12-diamine
CID 58142219
N-(2,4-dimethylphenyl)-12-[(2,4-dimethylphenyl)-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]methyl]-N-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysen-6-amine;N-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]chrysen-3-amine;1,2,4,5,6,7,8,9,10,11,12-undecadeuterio-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]chrysen-3-amine
CID 160570586
6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[3-[2-[3-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysene-6,12-diamine
CID 87355616
6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[2-(4-propan-2-ylphenyl)phenyl]phenyl]chrysene-6,12-diamine
CID 140561610
N-(4-methylphenyl)-12-[(4-methylphenyl)-phenylmethyl]-N-phenylchrysen-6-amine
CID 139496392
6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[2-methyl-4-(4-phenylphenyl)phenyl]chrysene-6,12-diamine;6-N,12-N-bis(4-phenylphenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine
CID 160624932
6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[4-(4-heptylphenyl)phenyl]phenyl]chrysene-6,12-diamine
CID 88552464
6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[4-[4-(4-nonylphenyl)phenyl]phenyl]phenyl]chrysene-6,12-diamine
CID 58421132
N-(4-tert-butylphenyl)-12-[(4-tert-butylphenyl)-(3,4-dimethylphenyl)methyl]-N-(3,4-dimethylphenyl)-3-isocyanochrysen-6-amine
CID 161166677
6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-(4-phenylphenyl)naphthalen-1-yl]chrysene-6,12-diamine
CID 58421128
6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[3-(2,4,6-triphenylphenyl)phenyl]chrysene-6,12-diamine
CID 88536038
6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine
CID 137470587

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-12-[(2,4-dimethylphenyl)-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]methyl]-N-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysen-6-amine?
The IUPAC name of N-(2,4-dimethylphenyl)-12-[(2,4-dimethylphenyl)-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]methyl]-N-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysen-6-amine (CID 58239802) is N-(2,4-dimethylphenyl)-12-[(2,4-dimethylphenyl)-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]methyl]-N-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysen-6-amine.
What is the SMILES notation for N-(2,4-dimethylphenyl)-12-[(2,4-dimethylphenyl)-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]methyl]-N-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysen-6-amine?
The canonical SMILES for N-(2,4-dimethylphenyl)-12-[(2,4-dimethylphenyl)-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]methyl]-N-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysen-6-amine is Cc1ccc(C(c2ccc(-c3ccc(-c4ccc(C(C)(C)CC(C)(C)C)cc4)cc3)cc2)c2cc3c4ccccc4c(N(c4ccc(-c5ccc(-c6ccc(C(C)(C)CC(C)(C)C)cc6)cc5)cc4)c4ccc(C)cc4C)cc3c3ccccc23)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-12-[(2,4-dimethylphenyl)-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]methyl]-N-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysen-6-amine?
The InChIKey is JUGONKWIOOMAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H87N/c1-57-23-49-73(59(3)51-57)83(69-35-33-65(34-36-69)61-25-27-62(28-26-61)66-37-43-70(44-38-66)86(11,12)55-84(5,6)7)80-53-78-76-21-17-18-22-77(76)82(54-79(78)74-19-15-16-20-75(74)80)88(81-50-24-58(2)52-60(81)4)72-47-41-68(42-48-72)64-31-29-63(30-32-64)67-39-45-71(46-40-67)87(13,14)56-85(8,9)10/h15-54,83H,55-56H2,1-14H3.
What are the key properties of N-(2,4-dimethylphenyl)-12-[(2,4-dimethylphenyl)-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]methyl]-N-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysen-6-amine?
N-(2,4-dimethylphenyl)-12-[(2,4-dimethylphenyl)-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]methyl]-N-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysen-6-amine has a molecular weight of 1146.66 g/mol, XLogP of 25.13, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-12-[(2,4-dimethylphenyl)-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]methyl]-N-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysen-6-amine is sourced from PubChem (CID 58239802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).