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

C45H26N4 — CID 169055696

IUPACN,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
SMILESc1ccc(N(c2ccccc2)c2cccc3c4cccc5c6nc7c(cc6n(c23)c45)c2cccc3c4ccc5ccccc5c4n7c23)cc1
InChIInChI=1S/C45H26N4/c1-3-13-28(14-4-1)47(29-15-5-2-6-16-29)38-23-11-21-33-31-19-10-22-36-40-39(48(43(31)36)44(33)38)26-37-34-20-9-18-32-35-25-24-27-12-7-8-17-30(27)41(35)49(42(32)34)45(37)46-40/h1-26H
InChIKeyBGVGURIKHUXEBI-UHFFFAOYSA-N
MW622.73 g/mol
LogP12.00
Rot. Bonds3

About 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

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 (PubChem CID 169055696) has the molecular formula C45H26N4 and a molecular weight of 622.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID169055696
Molecular FormulaC45H26N4
Molecular Weight622.73 g/mol
Exact Mass622.22
IUPAC NameN,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
SMILESc1ccc(N(c2ccccc2)c2cccc3c4cccc5c6nc7c(cc6n(c23)c45)c2cccc3c4ccc5ccccc5c4n7c23)cc1
InChIInChI=1S/C45H26N4/c1-3-13-28(14-4-1)47(29-15-5-2-6-16-29)38-23-11-21-33-31-19-10-22-36-40-39(48(43(31)36)44(33)38)26-37-34-20-9-18-32-35-25-24-27-12-7-8-17-30(27)41(35)49(42(32)34)45(37)46-40/h1-26H
InChIKeyBGVGURIKHUXEBI-UHFFFAOYSA-N
XLogP12.00
TPSA24.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.73
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-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[18.14.1.15,12.02,19.04,17.06,11.021,26.027,35.028,33.016,36]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-5,18,20-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
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
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
N,N-diphenyl-15,17,20-triazaundecacyclo[18.18.1.14,8.02,19.03,16.09,14.021,30.022,27.031,39.033,38.015,40]tetraconta-1(39),2,4,6,8(40),9(14),10,12,16,18,21(30),22,24,26,28,31,33,35,37-nonadecaen-13-amine
CID 169057497
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
18,28-ditert-butyl-N,N-diphenyl-5,22,24-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),2,4(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 169057367
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,N-diphenyl-3,5,18,20-tetrazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.024,29.031,39.032,37.016,40]tetraconta-1(38),2,4(17),6,8,10,12(40),13,15,18,21(30),22,24,26,28,31(39),32,34,36-nonadecaen-22-amine
CID 169057412

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(N(c2ccccc2)c2cccc3c4cccc5c6nc7c(cc6n(c23)c45)c2cccc3c4ccc5ccccc5c4n7c23)cc1.
What is the InChIKey of 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?
The InChIKey is BGVGURIKHUXEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4/c1-3-13-28(14-4-1)47(29-15-5-2-6-16-29)38-23-11-21-33-31-19-10-22-36-40-39(48(43(31)36)44(33)38)26-37-34-20-9-18-32-35-25-24-27-12-7-8-17-30(27)41(35)49(42(32)34)45(37)46-40/h1-26H.
What are the key properties of 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?
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 has a molecular weight of 622.73 g/mol, XLogP of 12.00, 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-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 is sourced from PubChem (CID 169055696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).