N-[4-(3-pentacyclo[9.3.1.19,13.01,8.02,7]hexadeca-2,4,6-trienyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline

C46H39N — CID 138669936

IUPACN-[4-(3-pentacyclo[9.3.1.19,13.01,8.02,7]hexadeca-2,4,6-trienyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c4C46CC7CC(CC(C7)C54)C6)cc3)cc2)cc1
InChIInChI=1S/C46H39N/c1-3-8-33(9-4-1)35-14-20-39(21-15-35)47(40-22-16-36(17-23-40)34-10-5-2-6-11-34)41-24-18-37(19-25-41)42-12-7-13-43-44-38-27-31-26-32(28-38)30-46(44,29-31)45(42)43/h1-25,31-32,38,44H,26-30H2
InChIKeyFIYWSEUOQNAFLM-UHFFFAOYSA-N
MW605.83 g/mol
LogP12.33
Rot. Bonds6

About N-[4-(3-pentacyclo[9.3.1.19,13.01,8.02,7]hexadeca-2,4,6-trienyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline

N-[4-(3-pentacyclo[9.3.1.19,13.01,8.02,7]hexadeca-2,4,6-trienyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 138669936) has the molecular formula C46H39N and a molecular weight of 605.83 g/mol. Its IUPAC name is N-[4-(3-pentacyclo[9.3.1.19,13.01,8.02,7]hexadeca-2,4,6-trienyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-[4-(3-pentacyclo[9.3.1.19,13.01,8.02,7]hexadeca-2,4,6-trienyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
PubChem CID138669936
Molecular FormulaC46H39N
Molecular Weight605.83 g/mol
Exact Mass605.31
IUPAC NameN-[4-(3-pentacyclo[9.3.1.19,13.01,8.02,7]hexadeca-2,4,6-trienyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c4C46CC7CC(CC(C7)C54)C6)cc3)cc2)cc1
InChIInChI=1S/C46H39N/c1-3-8-33(9-4-1)35-14-20-39(21-15-35)47(40-22-16-36(17-23-40)34-10-5-2-6-11-34)41-24-18-37(19-25-41)42-12-7-13-43-44-38-27-31-26-32(28-38)30-46(44,29-31)45(42)43/h1-25,31-32,38,44H,26-30H2
InChIKeyFIYWSEUOQNAFLM-UHFFFAOYSA-N
XLogP12.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.83
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-phenyl-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 146665483
2-(2-adamantyl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 138667897
2,6-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 90132236
3-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-N-[4-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]aniline
CID 155421593
N-[4-[2-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 121386996
N-[4-[4-(1-adamantyl)phenyl]phenyl]-2-naphthalen-1-yl-N-(4-phenylphenyl)aniline
CID 130197529
N-[4-[4-[N-[4-(1-adamantyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]phenyl]-3,4-diphenyl-N-(4-phenylphenyl)aniline
CID 164768070
4-phenyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-[3-phenyl-2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 168788768
1-N,1-N,4-N-tris(4-phenylphenyl)-4-N-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]anilino]phenyl]phenyl]benzene-1,4-diamine
CID 89266505
4-[4-(1-adamantyl)phenyl]-N-(4-dibenzofuran-1-ylphenyl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 169028585
4-phenyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-[4-[4-(4-phenylphenyl)-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]anilino]phenyl]phenyl]phenyl]aniline;4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-[4-[4-(4-phenylphenyl)-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]anilino]phenyl]phenyl]phenyl]aniline
CID 159709491
4-phenyl-N-(4-phenylphenyl)-N-[4-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]phenyl]aniline
CID 58876469

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-pentacyclo[9.3.1.19,13.01,8.02,7]hexadeca-2,4,6-trienyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
The IUPAC name of N-[4-(3-pentacyclo[9.3.1.19,13.01,8.02,7]hexadeca-2,4,6-trienyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (CID 138669936) is N-[4-(3-pentacyclo[9.3.1.19,13.01,8.02,7]hexadeca-2,4,6-trienyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.
What is the SMILES notation for N-[4-(3-pentacyclo[9.3.1.19,13.01,8.02,7]hexadeca-2,4,6-trienyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
The canonical SMILES for N-[4-(3-pentacyclo[9.3.1.19,13.01,8.02,7]hexadeca-2,4,6-trienyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c4C46CC7CC(CC(C7)C54)C6)cc3)cc2)cc1.
What is the InChIKey of N-[4-(3-pentacyclo[9.3.1.19,13.01,8.02,7]hexadeca-2,4,6-trienyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
The InChIKey is FIYWSEUOQNAFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39N/c1-3-8-33(9-4-1)35-14-20-39(21-15-35)47(40-22-16-36(17-23-40)34-10-5-2-6-11-34)41-24-18-37(19-25-41)42-12-7-13-43-44-38-27-31-26-32(28-38)30-46(44,29-31)45(42)43/h1-25,31-32,38,44H,26-30H2.
What are the key properties of N-[4-(3-pentacyclo[9.3.1.19,13.01,8.02,7]hexadeca-2,4,6-trienyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?
N-[4-(3-pentacyclo[9.3.1.19,13.01,8.02,7]hexadeca-2,4,6-trienyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 605.83 g/mol, XLogP of 12.33, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-pentacyclo[9.3.1.19,13.01,8.02,7]hexadeca-2,4,6-trienyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 138669936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).