N-(4-dibenzofuran-4-ylphenyl)-N-(3-pyridin-2-ylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine

C47H29N5O — CID 155711896

IUPACN-(4-dibenzofuran-4-ylphenyl)-N-(3-pyridin-2-ylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3ccc4c(c3)c3ncccc3c3nc5ccccc5n43)c2)nc1
InChIInChI=1S/C47H29N5O/c1-4-19-44-36(12-1)37-14-8-13-35(46(37)53-44)30-20-22-32(23-21-30)51(33-11-7-10-31(28-33)40-16-5-6-26-48-40)34-24-25-42-39(29-34)45-38(15-9-27-49-45)47-50-41-17-2-3-18-43(41)52(42)47/h1-29H
InChIKeyBYXJHVCXTJYKSH-UHFFFAOYSA-N
MW679.78 g/mol
LogP12.29
Rot. Bonds5

About N-(4-dibenzofuran-4-ylphenyl)-N-(3-pyridin-2-ylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine

N-(4-dibenzofuran-4-ylphenyl)-N-(3-pyridin-2-ylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine (PubChem CID 155711896) has the molecular formula C47H29N5O and a molecular weight of 679.78 g/mol. Its IUPAC name is N-(4-dibenzofuran-4-ylphenyl)-N-(3-pyridin-2-ylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine.

Molecular Properties

Compound NameN-(4-dibenzofuran-4-ylphenyl)-N-(3-pyridin-2-ylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine
PubChem CID155711896
Molecular FormulaC47H29N5O
Molecular Weight679.78 g/mol
Exact Mass679.24
IUPAC NameN-(4-dibenzofuran-4-ylphenyl)-N-(3-pyridin-2-ylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3ccc4c(c3)c3ncccc3c3nc5ccccc5n43)c2)nc1
InChIInChI=1S/C47H29N5O/c1-4-19-44-36(12-1)37-14-8-13-35(46(37)53-44)30-20-22-32(23-21-30)51(33-11-7-10-31(28-33)40-16-5-6-26-48-40)34-24-25-42-39(29-34)45-38(15-9-27-49-45)47-50-41-17-2-3-18-43(41)52(42)47/h1-29H
InChIKeyBYXJHVCXTJYKSH-UHFFFAOYSA-N
XLogP12.29
TPSA59.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.78
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(4-dibenzofuran-4-ylphenyl)-N-(3-pyridin-2-ylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine with MolForge

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Related Compounds

N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine
CID 118186890
N-(4-dibenzofuran-4-ylphenyl)-4-(1,5-naphthyridin-2-yl)-N-[4-(1,5-naphthyridin-2-yl)phenyl]aniline
CID 168765724
N-(4-dibenzofuran-4-ylphenyl)-3-phenanthren-3-yl-N-(3-phenanthren-3-ylphenyl)aniline
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3-dibenzofuran-4-yl-N,N-bis[4-(4-phenylphenyl)phenyl]aniline
CID 59136968
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N-(4-dibenzofuran-4-ylphenyl)-N-(3-phenylphenyl)phenanthridin-6-amine
CID 121337366
13-(3-dibenzofuran-4-ylphenyl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene;13-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene;13-(3-triphenylen-2-ylphenyl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene
CID 158094350
N-(4-dibenzofuran-4-ylphenyl)-N-phenyl-3-(11-pyridin-3-ylnaphtho[2,1-b][1]benzofuran-6-yl)aniline
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N-(4-dibenzofuran-4-ylphenyl)-4-(4-naphthalen-1-ylphenyl)-N-phenylaniline;N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-3-phenylaniline;N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-4-phenylaniline
CID 157200619
N-(3-dibenzofuran-4-ylphenyl)-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]dibenzofuran-2-amine
CID 172502116
N-(4-dibenzofuran-4-ylphenyl)-N,3-bis(4-naphthalen-2-ylphenyl)aniline
CID 155374297

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzofuran-4-ylphenyl)-N-(3-pyridin-2-ylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine?
The IUPAC name of N-(4-dibenzofuran-4-ylphenyl)-N-(3-pyridin-2-ylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine (CID 155711896) is N-(4-dibenzofuran-4-ylphenyl)-N-(3-pyridin-2-ylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine.
What is the SMILES notation for N-(4-dibenzofuran-4-ylphenyl)-N-(3-pyridin-2-ylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine?
The canonical SMILES for N-(4-dibenzofuran-4-ylphenyl)-N-(3-pyridin-2-ylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine is c1ccc(-c2cccc(N(c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3ccc4c(c3)c3ncccc3c3nc5ccccc5n43)c2)nc1.
What is the InChIKey of N-(4-dibenzofuran-4-ylphenyl)-N-(3-pyridin-2-ylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine?
The InChIKey is BYXJHVCXTJYKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5O/c1-4-19-44-36(12-1)37-14-8-13-35(46(37)53-44)30-20-22-32(23-21-30)51(33-11-7-10-31(28-33)40-16-5-6-26-48-40)34-24-25-42-39(29-34)45-38(15-9-27-49-45)47-50-41-17-2-3-18-43(41)52(42)47/h1-29H.
What are the key properties of N-(4-dibenzofuran-4-ylphenyl)-N-(3-pyridin-2-ylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine?
N-(4-dibenzofuran-4-ylphenyl)-N-(3-pyridin-2-ylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine has a molecular weight of 679.78 g/mol, XLogP of 12.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzofuran-4-ylphenyl)-N-(3-pyridin-2-ylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine is sourced from PubChem (CID 155711896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).