7-N,7-N,19-N,19-N-tetraphenyl-13-oxa-15-azaheptacyclo[13.10.1.02,14.03,12.05,10.016,21.022,26]hexacosa-1(25),2(14),3(12),4,6,8,10,16(21),17,19,22(26),23-dodecaene-7,19-diamine

C48H31N3O — CID 164950595

IUPAC7-N,7-N,19-N,19-N-tetraphenyl-13-oxa-15-azaheptacyclo[13.10.1.02,14.03,12.05,10.016,21.022,26]hexacosa-1(25),2(14),3(12),4,6,8,10,16(21),17,19,22(26),23-dodecaene-7,19-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3cc4oc5c(c4cc3c2)c2cccc3c4cc(N(c6ccccc6)c6ccccc6)ccc4n5c32)cc1
InChIInChI=1S/C48H31N3O/c1-5-14-34(15-6-1)49(35-16-7-2-8-17-35)38-25-24-32-30-45-43(29-33(32)28-38)46-41-23-13-22-40-42-31-39(26-27-44(42)51(47(40)41)48(46)52-45)50(36-18-9-3-10-19-36)37-20-11-4-12-21-37/h1-31H
InChIKeyAMAAQYVFQSLVCT-UHFFFAOYSA-N
MW665.80 g/mol
LogP13.68
Rot. Bonds6

About 7-N,7-N,19-N,19-N-tetraphenyl-13-oxa-15-azaheptacyclo[13.10.1.02,14.03,12.05,10.016,21.022,26]hexacosa-1(25),2(14),3(12),4,6,8,10,16(21),17,19,22(26),23-dodecaene-7,19-diamine

7-N,7-N,19-N,19-N-tetraphenyl-13-oxa-15-azaheptacyclo[13.10.1.02,14.03,12.05,10.016,21.022,26]hexacosa-1(25),2(14),3(12),4,6,8,10,16(21),17,19,22(26),23-dodecaene-7,19-diamine (PubChem CID 164950595) has the molecular formula C48H31N3O and a molecular weight of 665.80 g/mol. Its IUPAC name is 7-N,7-N,19-N,19-N-tetraphenyl-13-oxa-15-azaheptacyclo[13.10.1.02,14.03,12.05,10.016,21.022,26]hexacosa-1(25),2(14),3(12),4,6,8,10,16(21),17,19,22(26),23-dodecaene-7,19-diamine.

Molecular Properties

Compound Name7-N,7-N,19-N,19-N-tetraphenyl-13-oxa-15-azaheptacyclo[13.10.1.02,14.03,12.05,10.016,21.022,26]hexacosa-1(25),2(14),3(12),4,6,8,10,16(21),17,19,22(26),23-dodecaene-7,19-diamine
PubChem CID164950595
Molecular FormulaC48H31N3O
Molecular Weight665.80 g/mol
Exact Mass665.25
IUPAC Name7-N,7-N,19-N,19-N-tetraphenyl-13-oxa-15-azaheptacyclo[13.10.1.02,14.03,12.05,10.016,21.022,26]hexacosa-1(25),2(14),3(12),4,6,8,10,16(21),17,19,22(26),23-dodecaene-7,19-diamine
SMILESc1ccc(N(c2ccccc2)c2ccc3cc4oc5c(c4cc3c2)c2cccc3c4cc(N(c6ccccc6)c6ccccc6)ccc4n5c32)cc1
InChIInChI=1S/C48H31N3O/c1-5-14-34(15-6-1)49(35-16-7-2-8-17-35)38-25-24-32-30-45-43(29-33(32)28-38)46-41-23-13-22-40-42-31-39(26-27-44(42)51(47(40)41)48(46)52-45)50(36-18-9-3-10-19-36)37-20-11-4-12-21-37/h1-31H
InChIKeyAMAAQYVFQSLVCT-UHFFFAOYSA-N
XLogP13.68
TPSA24.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.80
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-N,7-N,19-N,19-N-tetraphenyl-13-oxa-15-azaheptacyclo[13.10.1.02,14.03,12.05,10.016,21.022,26]hexacosa-1(25),2(14),3(12),4,6,8,10,16(21),17,19,22(26),23-dodecaene-7,19-diamine with MolForge

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Related Compounds

6-N,16-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)-6-N,16-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine
CID 166031794
8-N,23-N-diphenyl-8-N,23-N-bis(9-phenylcarbazol-3-yl)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 155362746
9-N,23-N-bis(9-ethylcarbazol-3-yl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 155360415
20-[(1R)-1,3-diphenylpropyl]-N,N-diphenyl-13-oxa-17-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-8-amine
CID 164961885
2-methyl-9-N,23-N-diphenyl-9-N,23-N-bis(9-phenylcarbazol-3-yl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 155360325
21-(2,2-diphenylethyl)-N,N-diphenyl-17-oxa-13-thia-15-azaoctacyclo[13.13.1.02,14.03,12.05,10.016,24.018,23.025,29]nonacosa-1(28),2(14),3(12),4,6,8,10,16(24),18(23),19,21,25(29),26-tridecaen-7-amine
CID 165090369
14-chloro-6-N,6-N,22-N,22-N-tetraphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine
CID 146376627
2,16-dimethyl-9-N,9-N,23-N,23-N-tetraphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 155361604
2,16-dimethyl-9-N,23-N-bis(3-methylphenyl)-9-N,23-N-diphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 155360712
18-bromo-N,N-diphenyl-1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8(23),9,11,13,15(22),16(21),17,19-undecaen-10-amine
CID 154949808
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]-7-phenyl-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 118963228
8-N,23-N-dinaphthalen-1-yl-8-N,23-N-diphenyl-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 155360628

Frequently Asked Questions

What is the IUPAC name of 7-N,7-N,19-N,19-N-tetraphenyl-13-oxa-15-azaheptacyclo[13.10.1.02,14.03,12.05,10.016,21.022,26]hexacosa-1(25),2(14),3(12),4,6,8,10,16(21),17,19,22(26),23-dodecaene-7,19-diamine?
The IUPAC name of 7-N,7-N,19-N,19-N-tetraphenyl-13-oxa-15-azaheptacyclo[13.10.1.02,14.03,12.05,10.016,21.022,26]hexacosa-1(25),2(14),3(12),4,6,8,10,16(21),17,19,22(26),23-dodecaene-7,19-diamine (CID 164950595) is 7-N,7-N,19-N,19-N-tetraphenyl-13-oxa-15-azaheptacyclo[13.10.1.02,14.03,12.05,10.016,21.022,26]hexacosa-1(25),2(14),3(12),4,6,8,10,16(21),17,19,22(26),23-dodecaene-7,19-diamine.
What is the SMILES notation for 7-N,7-N,19-N,19-N-tetraphenyl-13-oxa-15-azaheptacyclo[13.10.1.02,14.03,12.05,10.016,21.022,26]hexacosa-1(25),2(14),3(12),4,6,8,10,16(21),17,19,22(26),23-dodecaene-7,19-diamine?
The canonical SMILES for 7-N,7-N,19-N,19-N-tetraphenyl-13-oxa-15-azaheptacyclo[13.10.1.02,14.03,12.05,10.016,21.022,26]hexacosa-1(25),2(14),3(12),4,6,8,10,16(21),17,19,22(26),23-dodecaene-7,19-diamine is c1ccc(N(c2ccccc2)c2ccc3cc4oc5c(c4cc3c2)c2cccc3c4cc(N(c6ccccc6)c6ccccc6)ccc4n5c32)cc1.
What is the InChIKey of 7-N,7-N,19-N,19-N-tetraphenyl-13-oxa-15-azaheptacyclo[13.10.1.02,14.03,12.05,10.016,21.022,26]hexacosa-1(25),2(14),3(12),4,6,8,10,16(21),17,19,22(26),23-dodecaene-7,19-diamine?
The InChIKey is AMAAQYVFQSLVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3O/c1-5-14-34(15-6-1)49(35-16-7-2-8-17-35)38-25-24-32-30-45-43(29-33(32)28-38)46-41-23-13-22-40-42-31-39(26-27-44(42)51(47(40)41)48(46)52-45)50(36-18-9-3-10-19-36)37-20-11-4-12-21-37/h1-31H.
What are the key properties of 7-N,7-N,19-N,19-N-tetraphenyl-13-oxa-15-azaheptacyclo[13.10.1.02,14.03,12.05,10.016,21.022,26]hexacosa-1(25),2(14),3(12),4,6,8,10,16(21),17,19,22(26),23-dodecaene-7,19-diamine?
7-N,7-N,19-N,19-N-tetraphenyl-13-oxa-15-azaheptacyclo[13.10.1.02,14.03,12.05,10.016,21.022,26]hexacosa-1(25),2(14),3(12),4,6,8,10,16(21),17,19,22(26),23-dodecaene-7,19-diamine has a molecular weight of 665.80 g/mol, XLogP of 13.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,7-N,19-N,19-N-tetraphenyl-13-oxa-15-azaheptacyclo[13.10.1.02,14.03,12.05,10.016,21.022,26]hexacosa-1(25),2(14),3(12),4,6,8,10,16(21),17,19,22(26),23-dodecaene-7,19-diamine is sourced from PubChem (CID 164950595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).