N,N-diphenyl-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31(39),32,34,36-nonadecaen-7-amine

C49H28N4 — CID 169056391

IUPACN,N-diphenyl-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31(39),32,34,36-nonadecaen-7-amine
SMILESc1ccc(N(c2ccccc2)c2cccc3c4cccc5c6nc7c(cc6n(c23)c45)c2cc3ccccc3c3c4cc5ccccc5cc4n7c23)cc1
InChIInChI=1S/C49H28N4/c1-3-16-32(17-4-1)51(33-18-5-2-6-19-33)41-24-12-22-36-35-21-11-23-37-45-43(52(46(35)37)47(36)41)28-39-38-26-31-15-9-10-20-34(31)44-40-25-29-13-7-8-14-30(29)27-42(40)53(48(38)44)49(39)50-45/h1-28H
InChIKeyDAHBTAREIIILBC-UHFFFAOYSA-N
MW672.79 g/mol
LogP13.16
Rot. Bonds3

About N,N-diphenyl-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31(39),32,34,36-nonadecaen-7-amine

N,N-diphenyl-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31(39),32,34,36-nonadecaen-7-amine (PubChem CID 169056391) has the molecular formula C49H28N4 and a molecular weight of 672.79 g/mol. Its IUPAC name is N,N-diphenyl-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31(39),32,34,36-nonadecaen-7-amine.

Molecular Properties

Compound NameN,N-diphenyl-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31(39),32,34,36-nonadecaen-7-amine
PubChem CID169056391
Molecular FormulaC49H28N4
Molecular Weight672.79 g/mol
Exact Mass672.23
IUPAC NameN,N-diphenyl-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31(39),32,34,36-nonadecaen-7-amine
SMILESc1ccc(N(c2ccccc2)c2cccc3c4cccc5c6nc7c(cc6n(c23)c45)c2cc3ccccc3c3c4cc5ccccc5cc4n7c23)cc1
InChIInChI=1S/C49H28N4/c1-3-16-32(17-4-1)51(33-18-5-2-6-19-33)41-24-12-22-36-35-21-11-23-37-45-43(52(46(35)37)47(36)41)28-39-38-26-31-15-9-10-20-34(31)44-40-25-29-13-7-8-14-30(29)27-42(40)53(48(38)44)49(39)50-45/h1-28H
InChIKeyDAHBTAREIIILBC-UHFFFAOYSA-N
XLogP13.16
TPSA24.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.79
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N,N-diphenyl-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31(39),32,34,36-nonadecaen-7-amine with MolForge

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Related Compounds

N,N-diphenyl-3,5,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.08,13.025,30.031,39.033,38.020,40]tetraconta-1(39),2(23),3,6,8,10,12,14,16(40),17,19,21,25(30),26,28,31,33,35,37-nonadecaen-26-amine
CID 169057335
N,N-diphenyl-5,18,20-triazadecacyclo[18.14.1.15,12.02,19.04,17.06,11.021,26.027,35.028,33.016,36]hexatriaconta-1(34),2,4(17),6(11),7,9,12(36),13,15,18,21,23,25,27(35),28,30,32-heptadecaen-7-amine
CID 169055730
N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.07,12.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine
CID 169057359
N,N-diphenyl-3,5,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,30.031,39.032,37.020,40]tetraconta-1(38),2(23),3,6(15),7,9,11,13,16,18,20(40),21,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine
CID 169055966
N,N-diphenyl-5,18,20-triazadecacyclo[18.14.1.15,12.02,19.04,17.06,11.021,30.022,27.031,35.016,36]hexatriaconta-1(34),2,4(17),6(11),7,9,12(36),13,15,18,21(30),22,24,26,28,31(35),32-heptadecaen-7-amine
CID 169055696
N,N-diphenyl-3,5,20-triazadecacyclo[18.14.1.15,12.02,19.04,17.06,11.021,30.022,27.031,35.016,36]hexatriaconta-1(34),2(19),3,6(11),7,9,12(36),13,15,17,21(30),22,24,26,28,31(35),32-heptadecaen-7-amine
CID 169056167
N,N-diphenyl-15,20-diazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.023,28.031,39.033,38.015,40]tetraconta-1(39),2(19),3(16),4,6,8(40),9(14),10,12,17,21,23,25,27,29,31,33,35,37-nonadecaen-13-amine
CID 169057199
18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.07,12.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine
CID 169057242
9,14,24-tritert-butyl-N,N-diphenyl-3,5,20-triazadecacyclo[18.14.1.15,12.02,19.04,17.06,11.021,26.027,35.028,33.016,36]hexatriaconta-1(34),2(19),3,6(11),7,9,12(36),13,15,17,21(26),22,24,27(35),28,30,32-heptadecaen-7-amine
CID 169055777
17-N,17-N,26-N,26-N-tetraphenyl-19,24-diazaundecacyclo[22.14.1.14,12.02,23.03,20.05,10.013,18.025,30.031,39.032,37.019,40]tetraconta-1(38),2(23),3(20),4(40),5,7,9,11,13(18),14,16,21,25(30),26,28,31(39),32,34,36-nonadecaene-17,26-diamine
CID 169056236
9,14-ditert-butyl-N,N-diphenyl-5,20-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.033,38.016,40]tetraconta-1(39),2(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31,33,35,37-nonadecaen-7-amine
CID 169056423
18,37-ditert-butyl-7-N,7-N,26-N,26-N-tetraphenyl-3,5,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,40]tetraconta-1(38),2(23),3,6(15),7,9,11,13,16,18,20(40),21,25(34),26,28,30,32,35(39),36-nonadecaene-7,26-diamine
CID 169056224

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31(39),32,34,36-nonadecaen-7-amine?
The IUPAC name of N,N-diphenyl-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31(39),32,34,36-nonadecaen-7-amine (CID 169056391) is N,N-diphenyl-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31(39),32,34,36-nonadecaen-7-amine.
What is the SMILES notation for N,N-diphenyl-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31(39),32,34,36-nonadecaen-7-amine?
The canonical SMILES for N,N-diphenyl-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31(39),32,34,36-nonadecaen-7-amine is c1ccc(N(c2ccccc2)c2cccc3c4cccc5c6nc7c(cc6n(c23)c45)c2cc3ccccc3c3c4cc5ccccc5cc4n7c23)cc1.
What is the InChIKey of N,N-diphenyl-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31(39),32,34,36-nonadecaen-7-amine?
The InChIKey is DAHBTAREIIILBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N4/c1-3-16-32(17-4-1)51(33-18-5-2-6-19-33)41-24-12-22-36-35-21-11-23-37-45-43(52(46(35)37)47(36)41)28-39-38-26-31-15-9-10-20-34(31)44-40-25-29-13-7-8-14-30(29)27-42(40)53(48(38)44)49(39)50-45/h1-28H.
What are the key properties of N,N-diphenyl-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31(39),32,34,36-nonadecaen-7-amine?
N,N-diphenyl-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31(39),32,34,36-nonadecaen-7-amine has a molecular weight of 672.79 g/mol, XLogP of 13.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-5,18,20-triazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6(11),7,9,12(40),13,15,18,21,23,25,27,29,31(39),32,34,36-nonadecaen-7-amine is sourced from PubChem (CID 169056391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).