N,N-diphenyl-11-(4-pyridin-4-ylphenyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-amine

C44H29N3 — CID 89349277

IUPACN,N-diphenyl-11-(4-pyridin-4-ylphenyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-amine
SMILESc1ccc(N(c2ccccc2)c2cc3c4ccccc4c4ncc(-c5ccc(-c6ccncc6)cc5)cc4c3c3ccccc23)cc1
InChIInChI=1S/C44H29N3/c1-3-11-34(12-4-1)47(35-13-5-2-6-14-35)42-28-40-36-15-7-10-18-39(36)44-41(43(40)38-17-9-8-16-37(38)42)27-33(29-46-44)31-21-19-30(20-22-31)32-23-25-45-26-24-32/h1-29H
InChIKeyZGLHZWZFPXNBOU-UHFFFAOYSA-N
MW599.74 g/mol
LogP11.89
Rot. Bonds5

About N,N-diphenyl-11-(4-pyridin-4-ylphenyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-amine

N,N-diphenyl-11-(4-pyridin-4-ylphenyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-amine (PubChem CID 89349277) has the molecular formula C44H29N3 and a molecular weight of 599.74 g/mol. Its IUPAC name is N,N-diphenyl-11-(4-pyridin-4-ylphenyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-amine.

Molecular Properties

Compound NameN,N-diphenyl-11-(4-pyridin-4-ylphenyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-amine
PubChem CID89349277
Molecular FormulaC44H29N3
Molecular Weight599.74 g/mol
Exact Mass599.24
IUPAC NameN,N-diphenyl-11-(4-pyridin-4-ylphenyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-amine
SMILESc1ccc(N(c2ccccc2)c2cc3c4ccccc4c4ncc(-c5ccc(-c6ccncc6)cc5)cc4c3c3ccccc23)cc1
InChIInChI=1S/C44H29N3/c1-3-11-34(12-4-1)47(35-13-5-2-6-14-35)42-28-40-36-15-7-10-18-39(36)44-41(43(40)38-17-9-8-16-37(38)42)27-33(29-46-44)31-21-19-30(20-22-31)32-23-25-45-26-24-32/h1-29H
InChIKeyZGLHZWZFPXNBOU-UHFFFAOYSA-N
XLogP11.89
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.74
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,N-diphenyl-11-(4-pyridin-4-ylphenyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-amine with MolForge

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Related Compounds

11-phenyl-21-(4-pyridin-4-yl-1,3,5-triazin-2-yl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
CID 89349246
4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 158981468
4-[11-(5-methyl-2-pyridinyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-yl]-N,N-diphenylaniline
CID 89349275
methane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine
CID 160578886
6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine
CID 137470587
6-N,12-N-bis(4-phenylphenyl)-6-N,12-N-bis(4-triphenylsilylphenyl)chrysene-6,12-diamine
CID 140926347
9-N,9-N,20-N,20-N-tetrakis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene-9,20-diamine
CID 59805356
N,N-diphenyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-17-amine
CID 166849711
9-N,9-N,15-N,15-N-tetraphenyl-12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 153487397
ethane;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 91063235
10-N,10-N,13-N,13-N-tetrakis(4-phenylphenyl)phenanthro[9,10-b]quinoxaline-10,13-diamine
CID 58895026
4-[26,44-bis[4-(N-phenylanilino)phenyl]-3,18,21,36,39,54-hexazatridecacyclo[36.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.040,53.041,46.047,52]tetrapentaconta-1(54),2,4(17),5(10),6,8,11,13,15,18,20,22(35),23(28),24,26,29,31,33,36,38,40(53),41(46),42,44,47,49,51-heptacosaen-8-yl]-N,N-diphenylaniline
CID 102314208

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-11-(4-pyridin-4-ylphenyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-amine?
The IUPAC name of N,N-diphenyl-11-(4-pyridin-4-ylphenyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-amine (CID 89349277) is N,N-diphenyl-11-(4-pyridin-4-ylphenyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-amine.
What is the SMILES notation for N,N-diphenyl-11-(4-pyridin-4-ylphenyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-amine?
The canonical SMILES for N,N-diphenyl-11-(4-pyridin-4-ylphenyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-amine is c1ccc(N(c2ccccc2)c2cc3c4ccccc4c4ncc(-c5ccc(-c6ccncc6)cc5)cc4c3c3ccccc23)cc1.
What is the InChIKey of N,N-diphenyl-11-(4-pyridin-4-ylphenyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-amine?
The InChIKey is ZGLHZWZFPXNBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3/c1-3-11-34(12-4-1)47(35-13-5-2-6-14-35)42-28-40-36-15-7-10-18-39(36)44-41(43(40)38-17-9-8-16-37(38)42)27-33(29-46-44)31-21-19-30(20-22-31)32-23-25-45-26-24-32/h1-29H.
What are the key properties of N,N-diphenyl-11-(4-pyridin-4-ylphenyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-amine?
N,N-diphenyl-11-(4-pyridin-4-ylphenyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-amine has a molecular weight of 599.74 g/mol, XLogP of 11.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-11-(4-pyridin-4-ylphenyl)-9-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-21-amine is sourced from PubChem (CID 89349277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).