N-[1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]-N-triphenylen-2-yl-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

C48H30N2O — CID 123499349

IUPACN-[1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]-N-triphenylen-2-yl-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
SMILESC=CC(=Cc1coc2ccccc12)N(c1ccc2c3ccccc3c3ccccc3c2c1)c1ccc2c(c1)c1cccc3c4ccccc4n2c31
InChIInChI=1S/C48H30N2O/c1-2-31(26-30-29-51-47-21-10-8-12-34(30)47)49(32-22-24-39-37-15-4-3-13-35(37)36-14-5-6-16-38(36)43(39)27-32)33-23-25-46-44(28-33)42-19-11-18-41-40-17-7-9-20-45(40)50(46)48(41)42/h2-29H,1H2
InChIKeyKORUTLMFNUSIID-UHFFFAOYSA-N
MW650.78 g/mol
LogP13.41
Rot. Bonds5

About N-[1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]-N-triphenylen-2-yl-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

N-[1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]-N-triphenylen-2-yl-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 (PubChem CID 123499349) has the molecular formula C48H30N2O and a molecular weight of 650.78 g/mol. Its IUPAC name is N-[1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]-N-triphenylen-2-yl-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.

Molecular Properties

Compound NameN-[1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]-N-triphenylen-2-yl-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
PubChem CID123499349
Molecular FormulaC48H30N2O
Molecular Weight650.78 g/mol
Exact Mass650.24
IUPAC NameN-[1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]-N-triphenylen-2-yl-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
SMILESC=CC(=Cc1coc2ccccc12)N(c1ccc2c3ccccc3c3ccccc3c2c1)c1ccc2c(c1)c1cccc3c4ccccc4n2c31
InChIInChI=1S/C48H30N2O/c1-2-31(26-30-29-51-47-21-10-8-12-34(30)47)49(32-22-24-39-37-15-4-3-13-35(37)36-14-5-6-16-38(36)43(39)27-32)33-23-25-46-44(28-33)42-19-11-18-41-40-17-7-9-20-45(40)50(46)48(41)42/h2-29H,1H2
InChIKeyKORUTLMFNUSIID-UHFFFAOYSA-N
XLogP13.41
TPSA20.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.78
LogP ≤ 513.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]-N-triphenylen-2-yl-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 with MolForge

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Related Compounds

N-[4-(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-yl)phenyl]-N-[(3E,5E)-6-dibenzofuran-3-ylhexa-1,3,5-trien-3-yl]triphenylen-2-amine
CID 118187124
6-(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-yl)-9-phenyl-N-[(3E,5E)-6-phenylhexa-1,3,5-trien-3-yl]-N-(4-phenylphenyl)carbazol-3-amine
CID 118187193
N-dibenzofuran-1-yl-N-triphenylen-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine
CID 147973590
32-oxa-20-azanonacyclo[18.10.1.19,12.02,19.04,17.05,10.011,16.021,26.027,31]dotriaconta-1(30),2(19),3,5(10),6,8,11(16),12,14,17,21,23,25,27(31),28-pentadecaene
CID 166096162
5-(3-triphenylen-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 122469733
19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene
CID 138507041
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
N-[4-(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-yl)phenyl]-N-(4-dibenzofuran-3-ylphenyl)-4-(4-phenylphenyl)aniline
CID 118963196
N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-(4-dibenzofuran-3-ylphenyl)-4-triphenylen-2-ylaniline
CID 118180041
7,24-diazadecacyclo[22.10.1.17,14.02,23.03,20.06,19.08,13.025,30.031,35.018,36]hexatriaconta-1(34),2(23),3(20),4,6(19),8,10,12,14(36),15,17,21,25,27,29,31(35),32-heptadecaene
CID 138506886
N-dibenzofuran-2-yl-N-dibenzofuran-4-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280228
5-methyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 59221908

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]-N-triphenylen-2-yl-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?
The IUPAC name of N-[1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]-N-triphenylen-2-yl-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 123499349) is N-[1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]-N-triphenylen-2-yl-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.
What is the SMILES notation for N-[1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]-N-triphenylen-2-yl-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?
The canonical SMILES for N-[1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]-N-triphenylen-2-yl-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 is C=CC(=Cc1coc2ccccc12)N(c1ccc2c3ccccc3c3ccccc3c2c1)c1ccc2c(c1)c1cccc3c4ccccc4n2c31.
What is the InChIKey of N-[1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]-N-triphenylen-2-yl-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?
The InChIKey is KORUTLMFNUSIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2O/c1-2-31(26-30-29-51-47-21-10-8-12-34(30)47)49(32-22-24-39-37-15-4-3-13-35(37)36-14-5-6-16-38(36)43(39)27-32)33-23-25-46-44(28-33)42-19-11-18-41-40-17-7-9-20-45(40)50(46)48(41)42/h2-29H,1H2.
What are the key properties of N-[1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]-N-triphenylen-2-yl-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?
N-[1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]-N-triphenylen-2-yl-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 has a molecular weight of 650.78 g/mol, XLogP of 13.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]-N-triphenylen-2-yl-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 is sourced from PubChem (CID 123499349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).