2-phenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

C42H26N4 — CID 135405971

IUPAC2-phenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESc1ccc(-c2c3nc(cc4[nH]c(cc5nc(cc6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1
InChIInChI=1S/C42H26N4/c1-2-12-25(13-3-1)40-41-32-20-10-8-18-30(32)38(45-41)23-36-28-16-6-4-14-26(28)34(43-36)22-35-27-15-5-7-17-29(27)37(44-35)24-39-31-19-9-11-21-33(31)42(40)46-39/h1-24,43,46H/b34-22-,35-22-,36-23-,37-24-,38-23-,39-24-,41-40-,42-40-
InChIKeyHIBYQZRRZUYMOI-HHLSSGOLSA-N
MW586.70 g/mol
LogP10.96
Rot. Bonds1

About 2-phenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

2-phenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 135405971) has the molecular formula C42H26N4 and a molecular weight of 586.70 g/mol. Its IUPAC name is 2-phenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

Compound Name2-phenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
PubChem CID135405971
Molecular FormulaC42H26N4
Molecular Weight586.70 g/mol
Exact Mass586.22
IUPAC Name2-phenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESc1ccc(-c2c3nc(cc4[nH]c(cc5nc(cc6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1
InChIInChI=1S/C42H26N4/c1-2-12-25(13-3-1)40-41-32-20-10-8-18-30(32)38(45-41)23-36-28-16-6-4-14-26(28)34(43-36)22-35-27-15-5-7-17-29(27)37(44-35)24-39-31-19-9-11-21-33(31)42(40)46-39/h1-24,43,46H/b34-22-,35-22-,36-23-,37-24-,38-23-,39-24-,41-40-,42-40-
InChIKeyHIBYQZRRZUYMOI-HHLSSGOLSA-N
XLogP10.96
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 510.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-phenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The IUPAC name of 2-phenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (CID 135405971) is 2-phenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.
What is the SMILES notation for 2-phenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The canonical SMILES for 2-phenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is c1ccc(-c2c3nc(cc4[nH]c(cc5nc(cc6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1.
What is the InChIKey of 2-phenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The InChIKey is HIBYQZRRZUYMOI-HHLSSGOLSA-N. The full InChI is InChI=1S/C42H26N4/c1-2-12-25(13-3-1)40-41-32-20-10-8-18-30(32)38(45-41)23-36-28-16-6-4-14-26(28)34(43-36)22-35-27-15-5-7-17-29(27)37(44-35)24-39-31-19-9-11-21-33(31)42(40)46-39/h1-24,43,46H/b34-22-,35-22-,36-23-,37-24-,38-23-,39-24-,41-40-,42-40-.
What are the key properties of 2-phenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
2-phenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 586.70 g/mol, XLogP of 10.96, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 135405971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).