N,N-diphenyl-9-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.03,8.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),3(8),4,6,11,13,15,17,20,22,24(33),25,27,29-pentadecaen-7-amine

C42H25N3O — CID 166694503

IUPACN,N-diphenyl-9-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.03,8.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),3(8),4,6,11,13,15,17,20,22,24(33),25,27,29-pentadecaen-7-amine
SMILESc1ccc(N(c2ccccc2)c2cccc3c2oc2cc4c5ccccc5n5c6cccc7c8ccccc8n(c76)c(c23)c45)cc1
InChIInChI=1S/C42H25N3O/c1-3-13-26(14-4-1)43(27-15-5-2-6-16-27)36-24-12-20-31-38-37(46-42(31)36)25-32-29-18-8-9-21-33(29)44-35-23-11-19-30-28-17-7-10-22-34(28)45(39(30)35)41(38)40(32)44/h1-25H
InChIKeyICWREQNUGSFXBV-UHFFFAOYSA-N
MW587.68 g/mol
LogP11.61
Rot. Bonds3

About N,N-diphenyl-9-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.03,8.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),3(8),4,6,11,13,15,17,20,22,24(33),25,27,29-pentadecaen-7-amine

N,N-diphenyl-9-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.03,8.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),3(8),4,6,11,13,15,17,20,22,24(33),25,27,29-pentadecaen-7-amine (PubChem CID 166694503) has the molecular formula C42H25N3O and a molecular weight of 587.68 g/mol. Its IUPAC name is N,N-diphenyl-9-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.03,8.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),3(8),4,6,11,13,15,17,20,22,24(33),25,27,29-pentadecaen-7-amine.

Molecular Properties

Compound NameN,N-diphenyl-9-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.03,8.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),3(8),4,6,11,13,15,17,20,22,24(33),25,27,29-pentadecaen-7-amine
PubChem CID166694503
Molecular FormulaC42H25N3O
Molecular Weight587.68 g/mol
Exact Mass587.20
IUPAC NameN,N-diphenyl-9-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.03,8.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),3(8),4,6,11,13,15,17,20,22,24(33),25,27,29-pentadecaen-7-amine
SMILESc1ccc(N(c2ccccc2)c2cccc3c2oc2cc4c5ccccc5n5c6cccc7c8ccccc8n(c76)c(c23)c45)cc1
InChIInChI=1S/C42H25N3O/c1-3-13-26(14-4-1)43(27-15-5-2-6-16-27)36-24-12-20-31-38-37(46-42(31)36)25-32-29-18-8-9-21-33(29)44-35-23-11-19-30-28-17-7-10-22-34(28)45(39(30)35)41(38)40(32)44/h1-25H
InChIKeyICWREQNUGSFXBV-UHFFFAOYSA-N
XLogP11.61
TPSA25.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N,N-diphenyl-9-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.03,8.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),3(8),4,6,11,13,15,17,20,22,24(33),25,27,29-pentadecaen-7-amine with MolForge

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Related Compounds

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
13-N,21-N-bis(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine
CID 146376636
8-N,23-N-di(dibenzofuran-4-yl)-8-N,23-N-bis(3-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine;8-N,23-N-di(dibenzofuran-4-yl)-8-N,23-N-bis(4-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine
CID 160831609
N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine;N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-N-dibenzofuran-3-yldibenzofuran-3-amine;N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 158050719
N,N-diphenyl-7,24-diazadecacyclo[22.10.1.17,14.02,23.04,21.06,19.08,13.025,30.031,35.018,36]hexatriaconta-1(34),2,4,6(19),8(13),9,11,14(36),15,17,20,22,25,27,29,31(35),32-heptadecaen-9-amine
CID 169056077
N-[3-[25-[3-(N-dibenzofuran-4-ylanilino)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2(19),3,6,8,10,12,14,16(32),17,21,23,25,27,29-pentadecaen-10-yl]phenyl]-N-phenyldibenzofuran-4-amine
CID 138745135
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N-diphenylnaphtho[2,1-b][1]benzofuran-8-amine
CID 154968615
N-dibenzofuran-4-yl-N-phenanthren-9-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 170280416
9-N,24-N-bis(6-ethyldibenzofuran-4-yl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine
CID 138745154
N,5-diphenyl-N-triphenylen-2-ylnaphtho[2,1-b][1]benzofuran-8-amine
CID 176808221
10-N,10-N,23-N,23-N-tetraphenyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9,11,13(26),15,17,19,21(25),22-dodecaene-10,23-diamine
CID 168856514
9-N,24-N-bis(6-tert-butyldibenzofuran-4-yl)-9-N,24-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine
CID 138745152

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-9-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.03,8.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),3(8),4,6,11,13,15,17,20,22,24(33),25,27,29-pentadecaen-7-amine?
The IUPAC name of N,N-diphenyl-9-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.03,8.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),3(8),4,6,11,13,15,17,20,22,24(33),25,27,29-pentadecaen-7-amine (CID 166694503) is N,N-diphenyl-9-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.03,8.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),3(8),4,6,11,13,15,17,20,22,24(33),25,27,29-pentadecaen-7-amine.
What is the SMILES notation for N,N-diphenyl-9-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.03,8.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),3(8),4,6,11,13,15,17,20,22,24(33),25,27,29-pentadecaen-7-amine?
The canonical SMILES for N,N-diphenyl-9-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.03,8.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),3(8),4,6,11,13,15,17,20,22,24(33),25,27,29-pentadecaen-7-amine is c1ccc(N(c2ccccc2)c2cccc3c2oc2cc4c5ccccc5n5c6cccc7c8ccccc8n(c76)c(c23)c45)cc1.
What is the InChIKey of N,N-diphenyl-9-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.03,8.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),3(8),4,6,11,13,15,17,20,22,24(33),25,27,29-pentadecaen-7-amine?
The InChIKey is ICWREQNUGSFXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3O/c1-3-13-26(14-4-1)43(27-15-5-2-6-16-27)36-24-12-20-31-38-37(46-42(31)36)25-32-29-18-8-9-21-33(29)44-35-23-11-19-30-28-17-7-10-22-34(28)45(39(30)35)41(38)40(32)44/h1-25H.
What are the key properties of N,N-diphenyl-9-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.03,8.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),3(8),4,6,11,13,15,17,20,22,24(33),25,27,29-pentadecaen-7-amine?
N,N-diphenyl-9-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.03,8.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),3(8),4,6,11,13,15,17,20,22,24(33),25,27,29-pentadecaen-7-amine has a molecular weight of 587.68 g/mol, XLogP of 11.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-9-oxa-19,31-diazanonacyclo[17.12.1.120,24.02,10.03,8.012,32.013,18.025,30.031,33]tritriaconta-1(32),2(10),3(8),4,6,11,13,15,17,20,22,24(33),25,27,29-pentadecaen-7-amine is sourced from PubChem (CID 166694503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).