N-(4-isocyanophenyl)-N,15-diphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine

C33H21N3 — CID 140732097

IUPACN-(4-isocyanophenyl)-N,15-diphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine
SMILES[C-]#[N+]c1ccc(N(c2ccccc2)c2ccc3c4c2ccc2cccc(c24)n3-c2ccccc2)cc1
InChIInChI=1S/C33H21N3/c1-34-24-16-18-27(19-17-24)35(25-10-4-2-5-11-25)29-21-22-31-33-28(29)20-15-23-9-8-14-30(32(23)33)36(31)26-12-6-3-7-13-26/h2-22H
InChIKeyFWTMYINTRUFWFN-UHFFFAOYSA-N
MW459.55 g/mol
LogP9.40
Rot. Bonds4

About N-(4-isocyanophenyl)-N,15-diphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine

N-(4-isocyanophenyl)-N,15-diphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine (PubChem CID 140732097) has the molecular formula C33H21N3 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-(4-isocyanophenyl)-N,15-diphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine.

Molecular Properties

Compound NameN-(4-isocyanophenyl)-N,15-diphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine
PubChem CID140732097
Molecular FormulaC33H21N3
Molecular Weight459.55 g/mol
Exact Mass459.17
IUPAC NameN-(4-isocyanophenyl)-N,15-diphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine
SMILES[C-]#[N+]c1ccc(N(c2ccccc2)c2ccc3c4c2ccc2cccc(c24)n3-c2ccccc2)cc1
InChIInChI=1S/C33H21N3/c1-34-24-16-18-27(19-17-24)35(25-10-4-2-5-11-25)29-21-22-31-33-28(29)20-15-23-9-8-14-30(32(23)33)36(31)26-12-6-3-7-13-26/h2-22H
InChIKeyFWTMYINTRUFWFN-UHFFFAOYSA-N
XLogP9.40
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-isocyanophenyl)-15-phenyl-N-(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine
CID 123464650
N-(4-isocyanophenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine
CID 140732093
N-(4-isocyanophenyl)-15-phenyl-N-quinoxalin-5-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine
CID 140732114
N-(4-isocyanophenyl)-5-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]-N-(4-phenylphenyl)pyridin-2-amine
CID 123678309
N,15-diphenyl-N-(6-triphenylsilylnaphthalen-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine
CID 123397867
4-N,9-N,15-triphenyl-4-N,9-N-bis(4-phenylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-4,9-diamine
CID 90132616
N-[4-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-phenylnaphthalen-1-amine
CID 90128459
4-(4-fluoro-N-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anilino)benzonitrile
CID 90306494
N,15-diphenyl-N-(4-quinolin-8-ylphenyl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine
CID 90306406
15-phenyl-N-(9-phenylcarbazol-3-yl)-N-[4-(4-triphenylsilylphenyl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine
CID 123941303
15-naphthalen-2-yl-N-phenyl-N-[4-(4-triphenylsilylphenyl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine
CID 123555139
1-N,6-N-diphenyl-1-N,6-N-bis[4-(9-phenylcarbazol-3-yl)phenyl]pyrene-1,6-diamine
CID 89491387

Frequently Asked Questions

What is the IUPAC name of N-(4-isocyanophenyl)-N,15-diphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine?
The IUPAC name of N-(4-isocyanophenyl)-N,15-diphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine (CID 140732097) is N-(4-isocyanophenyl)-N,15-diphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine.
What is the SMILES notation for N-(4-isocyanophenyl)-N,15-diphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine?
The canonical SMILES for N-(4-isocyanophenyl)-N,15-diphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine is [C-]#[N+]c1ccc(N(c2ccccc2)c2ccc3c4c2ccc2cccc(c24)n3-c2ccccc2)cc1.
What is the InChIKey of N-(4-isocyanophenyl)-N,15-diphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine?
The InChIKey is FWTMYINTRUFWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N3/c1-34-24-16-18-27(19-17-24)35(25-10-4-2-5-11-25)29-21-22-31-33-28(29)20-15-23-9-8-14-30(32(23)33)36(31)26-12-6-3-7-13-26/h2-22H.
What are the key properties of N-(4-isocyanophenyl)-N,15-diphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine?
N-(4-isocyanophenyl)-N,15-diphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine has a molecular weight of 459.55 g/mol, XLogP of 9.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-isocyanophenyl)-N,15-diphenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-amine is sourced from PubChem (CID 140732097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).