N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-10-(6,7-dihydropyren-1-yl)anthracen-9-amine

C50H47N — CID 140516688

IUPACN-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-10-(6,7-dihydropyren-1-yl)anthracen-9-amine
SMILESCC(C)(C)c1ccc(N(C2=CCC(C(C)(C)C)C=C2)c2c3ccccc3c(-c3ccc4ccc5c6c(ccc3c46)=CCC5)c3ccccc23)cc1
InChIInChI=1S/C50H47N/c1-49(2,3)35-22-26-37(27-23-35)51(38-28-24-36(25-29-38)50(4,5)6)48-43-16-9-7-14-39(43)47(40-15-8-10-17-44(40)48)42-31-21-34-19-18-32-12-11-13-33-20-30-41(42)46(34)45(32)33/h7-10,13-24,26-31,36H,11-12,25H2,1-6H3
InChIKeySAAOCHRPCCKRSO-UHFFFAOYSA-N
MW661.93 g/mol
LogP13.35
Rot. Bonds4

About N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-10-(6,7-dihydropyren-1-yl)anthracen-9-amine

N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-10-(6,7-dihydropyren-1-yl)anthracen-9-amine (PubChem CID 140516688) has the molecular formula C50H47N and a molecular weight of 661.93 g/mol. Its IUPAC name is N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-10-(6,7-dihydropyren-1-yl)anthracen-9-amine.

Molecular Properties

Compound NameN-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-10-(6,7-dihydropyren-1-yl)anthracen-9-amine
PubChem CID140516688
Molecular FormulaC50H47N
Molecular Weight661.93 g/mol
Exact Mass661.37
IUPAC NameN-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-10-(6,7-dihydropyren-1-yl)anthracen-9-amine
SMILESCC(C)(C)c1ccc(N(C2=CCC(C(C)(C)C)C=C2)c2c3ccccc3c(-c3ccc4ccc5c6c(ccc3c46)=CCC5)c3ccccc23)cc1
InChIInChI=1S/C50H47N/c1-49(2,3)35-22-26-37(27-23-35)51(38-28-24-36(25-29-38)50(4,5)6)48-43-16-9-7-14-39(43)47(40-15-8-10-17-44(40)48)42-31-21-34-19-18-32-12-11-13-33-20-30-41(42)46(34)45(32)33/h7-10,13-24,26-31,36H,11-12,25H2,1-6H3
InChIKeySAAOCHRPCCKRSO-UHFFFAOYSA-N
XLogP13.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.93
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

8-[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]pyren-1-amine
CID 171053181
10-(6,12-dimethyl-14-tricyclo[6.6.2.04,16]hexadeca-1(14),2,4,6,8,10,12,15-octaenyl)-N-(4-methylcyclohexa-1,5-dien-1-yl)-N-(4-methylphenyl)anthracen-9-amine
CID 58918337
1-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 71414007
13-N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-28-N-(4-tert-butylphenyl)-28-N-cyclohexa-2,4-dien-1-yl-13-N-phenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 167420504
9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-dinaphthalen-2-ylanthracene-9,10-diamine
CID 59133433
10-N-(4-tert-butylphenyl)-9-N,9-N,10-N-tris(4-methylphenyl)anthracene-9,10-diamine
CID 126627134
5-N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-5-N,11-N,11-N-tris(4-tert-butylphenyl)-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-5,11-diamine
CID 70886378
10-[3-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-N,N-bis(4-tert-butylphenyl)anthracen-9-amine
CID 88938174
9-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-1,2-dihydropyrene
CID 140704038
2,6-dimethyl-N,N-diphenyl-10-pyren-1-ylanthracen-9-amine
CID 59294905
N-phenyl-N-[4-[(E)-2-phenylethenyl]phenyl]-10-pyren-1-ylanthracen-9-amine
CID 59294930
1-(10-bromoanthracen-9-yl)-7-tert-butyl-3-methylpyrene;4-tert-butyl-N-(4-tert-butylphenyl)aniline;10-(7-tert-butyl-3-methylpyren-1-yl)-N,N-bis(4-tert-butylphenyl)anthracen-9-amine
CID 161473827

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-10-(6,7-dihydropyren-1-yl)anthracen-9-amine?
The IUPAC name of N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-10-(6,7-dihydropyren-1-yl)anthracen-9-amine (CID 140516688) is N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-10-(6,7-dihydropyren-1-yl)anthracen-9-amine.
What is the SMILES notation for N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-10-(6,7-dihydropyren-1-yl)anthracen-9-amine?
The canonical SMILES for N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-10-(6,7-dihydropyren-1-yl)anthracen-9-amine is CC(C)(C)c1ccc(N(C2=CCC(C(C)(C)C)C=C2)c2c3ccccc3c(-c3ccc4ccc5c6c(ccc3c46)=CCC5)c3ccccc23)cc1.
What is the InChIKey of N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-10-(6,7-dihydropyren-1-yl)anthracen-9-amine?
The InChIKey is SAAOCHRPCCKRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47N/c1-49(2,3)35-22-26-37(27-23-35)51(38-28-24-36(25-29-38)50(4,5)6)48-43-16-9-7-14-39(43)47(40-15-8-10-17-44(40)48)42-31-21-34-19-18-32-12-11-13-33-20-30-41(42)46(34)45(32)33/h7-10,13-24,26-31,36H,11-12,25H2,1-6H3.
What are the key properties of N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-10-(6,7-dihydropyren-1-yl)anthracen-9-amine?
N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-10-(6,7-dihydropyren-1-yl)anthracen-9-amine has a molecular weight of 661.93 g/mol, XLogP of 13.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylcyclohexa-1,5-dien-1-yl)-N-(4-tert-butylphenyl)-10-(6,7-dihydropyren-1-yl)anthracen-9-amine is sourced from PubChem (CID 140516688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).