N,4-diphenyl-N-[4-(15-phenyl-15-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaenyl)phenyl]aniline

C45H31N — CID 129230942

IUPACN,4-diphenyl-N-[4-(15-phenyl-15-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaenyl)phenyl]aniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc(C4(c5ccccc5)c5cccc6ccc7cccc4c7c56)cc3)cc2)cc1
InChIInChI=1S/C45H31N/c1-4-12-32(13-5-1)33-24-28-39(29-25-33)46(38-18-8-3-9-19-38)40-30-26-37(27-31-40)45(36-16-6-2-7-17-36)41-20-10-14-34-22-23-35-15-11-21-42(45)44(35)43(34)41/h1-31H
InChIKeyXIHGXBIMWOKNQE-UHFFFAOYSA-N
MW585.75 g/mol
LogP11.83
Rot. Bonds6

About N,4-diphenyl-N-[4-(15-phenyl-15-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaenyl)phenyl]aniline

N,4-diphenyl-N-[4-(15-phenyl-15-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaenyl)phenyl]aniline (PubChem CID 129230942) has the molecular formula C45H31N and a molecular weight of 585.75 g/mol. Its IUPAC name is N,4-diphenyl-N-[4-(15-phenyl-15-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaenyl)phenyl]aniline.

Molecular Properties

Compound NameN,4-diphenyl-N-[4-(15-phenyl-15-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaenyl)phenyl]aniline
PubChem CID129230942
Molecular FormulaC45H31N
Molecular Weight585.75 g/mol
Exact Mass585.25
IUPAC NameN,4-diphenyl-N-[4-(15-phenyl-15-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaenyl)phenyl]aniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc(C4(c5ccccc5)c5cccc6ccc7cccc4c7c56)cc3)cc2)cc1
InChIInChI=1S/C45H31N/c1-4-12-32(13-5-1)33-24-28-39(29-25-33)46(38-18-8-3-9-19-38)40-30-26-37(27-31-40)45(36-16-6-2-7-17-36)41-20-10-14-34-22-23-35-15-11-21-42(45)44(35)43(34)41/h1-31H
InChIKeyXIHGXBIMWOKNQE-UHFFFAOYSA-N
XLogP11.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.75
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-N-(4-phenylphenyl)-N-[4-[3-(15-phenyl-15-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaenyl)phenyl]phenyl]aniline
CID 129230929
N-[4-(7,7-diphenylbenzo[a]phenalen-9-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline
CID 118532996
4-naphthalen-2-yl-N-phenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline
CID 59601247
N-[4-(9,9-diphenylfluoren-2-yl)phenyl]-4-[3-(3-naphthalen-2-ylphenyl)phenyl]-N-phenylaniline
CID 166566284
N-[4-(9,9-diphenylfluoren-4-yl)phenyl]-N-[3-(4-naphthalen-2-ylphenyl)phenyl]-3-(4-phenylphenyl)aniline
CID 169020035
N-phenyl-3-(9-phenylfluoren-9-yl)-N-(4-phenylphenyl)aniline
CID 59601209
N-[4-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-N,4-diphenylaniline;N-[4-(9,9-diphenylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 158824840
N-[4-(9,9-diphenylfluoren-4-yl)phenyl]-3-(4-naphthalen-2-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 169020066
N-(4-naphthalen-1-ylphenyl)-N-[3-(15-phenyl-15-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaenyl)phenyl]naphthalen-1-amine
CID 129230919
N,N-bis(4-phenylphenyl)spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene]-3'-amine;spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]
CID 158405028
11-phenyl-11-[4-(N-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)benzo[b]fluoren-3-amine
CID 118145832
N-[4-(9,9-diphenylfluoren-2-yl)phenyl]-N-[4-[3-(3-naphthalen-2-ylphenyl)phenyl]phenyl]-4-phenylaniline
CID 166566152

Frequently Asked Questions

What is the IUPAC name of N,4-diphenyl-N-[4-(15-phenyl-15-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaenyl)phenyl]aniline?
The IUPAC name of N,4-diphenyl-N-[4-(15-phenyl-15-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaenyl)phenyl]aniline (CID 129230942) is N,4-diphenyl-N-[4-(15-phenyl-15-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaenyl)phenyl]aniline.
What is the SMILES notation for N,4-diphenyl-N-[4-(15-phenyl-15-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaenyl)phenyl]aniline?
The canonical SMILES for N,4-diphenyl-N-[4-(15-phenyl-15-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaenyl)phenyl]aniline is c1ccc(-c2ccc(N(c3ccccc3)c3ccc(C4(c5ccccc5)c5cccc6ccc7cccc4c7c56)cc3)cc2)cc1.
What is the InChIKey of N,4-diphenyl-N-[4-(15-phenyl-15-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaenyl)phenyl]aniline?
The InChIKey is XIHGXBIMWOKNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N/c1-4-12-32(13-5-1)33-24-28-39(29-25-33)46(38-18-8-3-9-19-38)40-30-26-37(27-31-40)45(36-16-6-2-7-17-36)41-20-10-14-34-22-23-35-15-11-21-42(45)44(35)43(34)41/h1-31H.
What are the key properties of N,4-diphenyl-N-[4-(15-phenyl-15-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaenyl)phenyl]aniline?
N,4-diphenyl-N-[4-(15-phenyl-15-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaenyl)phenyl]aniline has a molecular weight of 585.75 g/mol, XLogP of 11.83, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-diphenyl-N-[4-(15-phenyl-15-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaenyl)phenyl]aniline is sourced from PubChem (CID 129230942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).