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

C46H39N — CID 58918337

IUPAC10-(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
SMILESCc1ccc(N(C2=CCC(C)C=C2)c2c3ccccc3c(-c3cc(C)cccc4cc(C)cc5ccc3cc45)c3ccccc23)cc1
InChIInChI=1S/C46H39N/c1-30-16-22-37(23-17-30)47(38-24-18-31(2)19-25-38)46-41-14-7-5-12-39(41)45(40-13-6-8-15-42(40)46)44-28-32(3)10-9-11-34-26-33(4)27-35-20-21-36(44)29-43(34)35/h5-18,20-29,31H,19H2,1-4H3/b10-9-,11-9-,32-10-,32-28-,34-11-,44-28+,44-36+
InChIKeyXUHCGLPFTMRRHQ-CNHAAIFJSA-N
MW605.83 g/mol
LogP13.07
Rot. Bonds4

About 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

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 (PubChem CID 58918337) has the molecular formula C46H39N and a molecular weight of 605.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-(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
PubChem CID58918337
Molecular FormulaC46H39N
Molecular Weight605.83 g/mol
Exact Mass605.31
IUPAC Name10-(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
SMILESCc1ccc(N(C2=CCC(C)C=C2)c2c3ccccc3c(-c3cc(C)cccc4cc(C)cc5ccc3cc45)c3ccccc23)cc1
InChIInChI=1S/C46H39N/c1-30-16-22-37(23-17-30)47(38-24-18-31(2)19-25-38)46-41-14-7-5-12-39(41)45(40-13-6-8-15-42(40)46)44-28-32(3)10-9-11-34-26-33(4)27-35-20-21-36(44)29-43(34)35/h5-18,20-29,31H,19H2,1-4H3/b10-9-,11-9-,32-10-,32-28-,34-11-,44-28+,44-36+
InChIKeyXUHCGLPFTMRRHQ-CNHAAIFJSA-N
XLogP13.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.83
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

6-N-(4-methylcyclohexa-1,5-dien-1-yl)-6-N,12-N-bis(4-methylphenyl)-12-N-phenylchrysene-6,12-diamine
CID 155198350
2-methyl-4-(3-methylnaphthalen-1-yl)-N,N-bis(4-methylphenyl)naphthalen-1-amine
CID 142508138
10-N-(4-methylcyclohexa-1,5-dien-1-yl)-10-N,25-N,25-N-tris(4-methylphenyl)-3,18-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-10,25-diamine
CID 159080988
9,9-dimethyl-N-(4-methylcyclohexa-1,5-dien-1-yl)-N-(4-methylphenyl)fluoren-2-amine
CID 123266293
9-N,10-N-di(anthracen-9-yl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine
CID 58612532
5-N,5-N,11-N,11-N-tetrakis(4-methylphenyl)tetracene-5,11-diamine
CID 20730668
N-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-[4-[4-(N-triphenylen-2-ylanilino)phenyl]phenyl]phenyl]triphenylen-2-amine
CID 134321142
10-[3-methyl-5-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine
CID 158552329
5-N,5-N,11-N-tris(4-methylphenyl)-11-N-phenyltetracene-5,11-diamine
CID 59987799
5-N-(3-methylphenyl)-11-N-(4-methylphenyl)-11-N-naphthalen-1-yl-5-N-naphthalen-2-yltetracene-5,11-diamine
CID 23393545
N,N-bis(4-methylphenyl)-10-[3-methyl-5-(4-pyren-4-ylphenyl)phenyl]anthracen-9-amine
CID 59294929
4-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-(4-methylphenyl)phenyl]-N-(4-phenylphenyl)aniline
CID 144854487

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N(C2=CCC(C)C=C2)c2c3ccccc3c(-c3cc(C)cccc4cc(C)cc5ccc3cc45)c3ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is XUHCGLPFTMRRHQ-CNHAAIFJSA-N. The full InChI is InChI=1S/C46H39N/c1-30-16-22-37(23-17-30)47(38-24-18-31(2)19-25-38)46-41-14-7-5-12-39(41)45(40-13-6-8-15-42(40)46)44-28-32(3)10-9-11-34-26-33(4)27-35-20-21-36(44)29-43(34)35/h5-18,20-29,31H,19H2,1-4H3/b10-9-,11-9-,32-10-,32-28-,34-11-,44-28+,44-36+.
What are the key properties of 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?
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 has a molecular weight of 605.83 g/mol, XLogP of 13.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58918337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).