36-chloro-13,18-diphenyl-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(38),20,22,24,26,28,30(37),31,34-nonadecaene

C48H27ClN4 — CID 136702569

IUPAC36-chloro-13,18-diphenyl-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(38),20,22,24,26,28,30(37),31,34-nonadecaene
SMILESClc1cc2c3ccccc3c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c6c7ccccc7c1c1c6[nH]c3c21)C=C5)C=C4
InChIInChI=1S/C48H27ClN4/c49-33-25-32-28-15-7-8-16-29(28)43-38-23-21-36(51-38)40(26-11-3-1-4-12-26)34-19-20-35(50-34)41(27-13-5-2-6-14-27)37-22-24-39(52-37)44-31-18-10-9-17-30(31)42(33)46-45(32)47(43)53-48(44)46/h1-25,50,53H/b40-34-,40-36-,41-35-,41-37-,43-38-,44-39-
InChIKeyCPSVLQHKICYAGC-NRJRZPCPSA-N
MW695.23 g/mol
LogP13.28
Rot. Bonds2

About 36-chloro-13,18-diphenyl-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(38),20,22,24,26,28,30(37),31,34-nonadecaene

36-chloro-13,18-diphenyl-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(38),20,22,24,26,28,30(37),31,34-nonadecaene (PubChem CID 136702569) has the molecular formula C48H27ClN4 and a molecular weight of 695.23 g/mol. Its IUPAC name is 36-chloro-13,18-diphenyl-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(38),20,22,24,26,28,30(37),31,34-nonadecaene.

Molecular Properties

Compound Name36-chloro-13,18-diphenyl-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(38),20,22,24,26,28,30(37),31,34-nonadecaene
PubChem CID136702569
Molecular FormulaC48H27ClN4
Molecular Weight695.23 g/mol
Exact Mass694.19
IUPAC Name36-chloro-13,18-diphenyl-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(38),20,22,24,26,28,30(37),31,34-nonadecaene
SMILESClc1cc2c3ccccc3c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c6c7ccccc7c1c1c6[nH]c3c21)C=C5)C=C4
InChIInChI=1S/C48H27ClN4/c49-33-25-32-28-15-7-8-16-29(28)43-38-23-21-36(51-38)40(26-11-3-1-4-12-26)34-19-20-35(50-34)41(27-13-5-2-6-14-27)37-22-24-39(52-37)44-31-18-10-9-17-30(31)42(33)46-45(32)47(43)53-48(44)46/h1-25,50,53H/b40-34-,40-36-,41-35-,41-37-,43-38-,44-39-
InChIKeyCPSVLQHKICYAGC-NRJRZPCPSA-N
XLogP13.28
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.23
LogP ≤ 513.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 36-chloro-13,18-diphenyl-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(38),20,22,24,26,28,30(37),31,34-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 36-chloro-13,18-diphenyl-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(38),20,22,24,26,28,30(37),31,34-nonadecaene?
The IUPAC name of 36-chloro-13,18-diphenyl-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(38),20,22,24,26,28,30(37),31,34-nonadecaene (CID 136702569) is 36-chloro-13,18-diphenyl-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(38),20,22,24,26,28,30(37),31,34-nonadecaene.
What is the SMILES notation for 36-chloro-13,18-diphenyl-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(38),20,22,24,26,28,30(37),31,34-nonadecaene?
The canonical SMILES for 36-chloro-13,18-diphenyl-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(38),20,22,24,26,28,30(37),31,34-nonadecaene is Clc1cc2c3ccccc3c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c6c7ccccc7c1c1c6[nH]c3c21)C=C5)C=C4.
What is the InChIKey of 36-chloro-13,18-diphenyl-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(38),20,22,24,26,28,30(37),31,34-nonadecaene?
The InChIKey is CPSVLQHKICYAGC-NRJRZPCPSA-N. The full InChI is InChI=1S/C48H27ClN4/c49-33-25-32-28-15-7-8-16-29(28)43-38-23-21-36(51-38)40(26-11-3-1-4-12-26)34-19-20-35(50-34)41(27-13-5-2-6-14-27)37-22-24-39(52-37)44-31-18-10-9-17-30(31)42(33)46-45(32)47(43)53-48(44)46/h1-25,50,53H/b40-34-,40-36-,41-35-,41-37-,43-38-,44-39-.
What are the key properties of 36-chloro-13,18-diphenyl-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(38),20,22,24,26,28,30(37),31,34-nonadecaene?
36-chloro-13,18-diphenyl-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(38),20,22,24,26,28,30(37),31,34-nonadecaene has a molecular weight of 695.23 g/mol, XLogP of 13.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 36-chloro-13,18-diphenyl-33,38,39,40-tetrazadecacyclo[28.5.2.19,12.114,17.119,22.02,7.08,34.023,32.024,29.031,35]tetraconta-1(36),2,4,6,8,10,12(40),13,15,17,19(38),20,22,24,26,28,30(37),31,34-nonadecaene is sourced from PubChem (CID 136702569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).