2,15,17,30,45,50-hexazadecacyclo[14.14.10.24,7.210,13.219,22.225,28.231,34.237,40.13,29.114,18]tetrapentaconta-1,3(45),4,6,8,10,12,14(50),15,17,19(49),20,22(48),25(47),26,28(46),29,31(44),32,34(43),37(42),38,40,51,53-pentacosaene

C48H34N6 — CID 160819533

IUPAC2,15,17,30,45,50-hexazadecacyclo[14.14.10.24,7.210,13.219,22.225,28.231,34.237,40.13,29.114,18]tetrapentaconta-1,3(45),4,6,8,10,12,14(50),15,17,19(49),20,22(48),25(47),26,28(46),29,31(44),32,34(43),37(42),38,40,51,53-pentacosaene
SMILESC1=Cc2ccc(cc2)-c2nc3nc(n2)-c2ccc(cc2)CCc2ccc(cc2)-c2nc(nc(n2)-c2ccc(cc2)CCc2ccc-3cc2)-c2ccc1cc2
InChIInChI=1S/C48H34N6/c1-2-32-9-21-38(22-10-32)44-51-47-41-27-15-35(16-28-41)5-3-33-11-23-39(24-12-33)45-49-43(37-19-7-31(1)8-20-37)50-46(53-45)40-25-13-34(14-26-40)4-6-36-17-29-42(30-18-36)48(52-44)54-47/h1-2,7-30H,3-6H2
InChIKeyLMZCLURLLFFCJQ-UHFFFAOYSA-N
MW694.84 g/mol
LogP10.43
Rot. Bonds

About 2,15,17,30,45,50-hexazadecacyclo[14.14.10.24,7.210,13.219,22.225,28.231,34.237,40.13,29.114,18]tetrapentaconta-1,3(45),4,6,8,10,12,14(50),15,17,19(49),20,22(48),25(47),26,28(46),29,31(44),32,34(43),37(42),38,40,51,53-pentacosaene

2,15,17,30,45,50-hexazadecacyclo[14.14.10.24,7.210,13.219,22.225,28.231,34.237,40.13,29.114,18]tetrapentaconta-1,3(45),4,6,8,10,12,14(50),15,17,19(49),20,22(48),25(47),26,28(46),29,31(44),32,34(43),37(42),38,40,51,53-pentacosaene (PubChem CID 160819533) has the molecular formula C48H34N6 and a molecular weight of 694.84 g/mol. Its IUPAC name is 2,15,17,30,45,50-hexazadecacyclo[14.14.10.24,7.210,13.219,22.225,28.231,34.237,40.13,29.114,18]tetrapentaconta-1,3(45),4,6,8,10,12,14(50),15,17,19(49),20,22(48),25(47),26,28(46),29,31(44),32,34(43),37(42),38,40,51,53-pentacosaene.

Molecular Properties

Compound Name2,15,17,30,45,50-hexazadecacyclo[14.14.10.24,7.210,13.219,22.225,28.231,34.237,40.13,29.114,18]tetrapentaconta-1,3(45),4,6,8,10,12,14(50),15,17,19(49),20,22(48),25(47),26,28(46),29,31(44),32,34(43),37(42),38,40,51,53-pentacosaene
PubChem CID160819533
Molecular FormulaC48H34N6
Molecular Weight694.84 g/mol
Exact Mass694.28
IUPAC Name2,15,17,30,45,50-hexazadecacyclo[14.14.10.24,7.210,13.219,22.225,28.231,34.237,40.13,29.114,18]tetrapentaconta-1,3(45),4,6,8,10,12,14(50),15,17,19(49),20,22(48),25(47),26,28(46),29,31(44),32,34(43),37(42),38,40,51,53-pentacosaene
SMILESC1=Cc2ccc(cc2)-c2nc3nc(n2)-c2ccc(cc2)CCc2ccc(cc2)-c2nc(nc(n2)-c2ccc(cc2)CCc2ccc-3cc2)-c2ccc1cc2
InChIInChI=1S/C48H34N6/c1-2-32-9-21-38(22-10-32)44-51-47-41-27-15-35(16-28-41)5-3-33-11-23-39(24-12-33)45-49-43(37-19-7-31(1)8-20-37)50-46(53-45)40-25-13-34(14-26-40)4-6-36-17-29-42(30-18-36)48(52-44)54-47/h1-2,7-30H,3-6H2
InChIKeyLMZCLURLLFFCJQ-UHFFFAOYSA-N
XLogP10.43
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.84
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,15,17,30,45,50-hexazadecacyclo[14.14.10.24,7.210,13.219,22.225,28.231,34.237,40.13,29.114,18]tetrapentaconta-1,3(45),4,6,8,10,12,14(50),15,17,19(49),20,22(48),25(47),26,28(46),29,31(44),32,34(43),37(42),38,40,51,53-pentacosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,15,17,30,45,50-hexazadecacyclo[14.14.10.24,7.210,13.219,22.225,28.231,34.237,40.13,29.114,18]tetrapentaconta-1,3(45),4,6,8,10,12,14(50),15,17,19(49),20,22(48),25(47),26,28(46),29,31(44),32,34(43),37(42),38,40,51,53-pentacosaene?
The IUPAC name of 2,15,17,30,45,50-hexazadecacyclo[14.14.10.24,7.210,13.219,22.225,28.231,34.237,40.13,29.114,18]tetrapentaconta-1,3(45),4,6,8,10,12,14(50),15,17,19(49),20,22(48),25(47),26,28(46),29,31(44),32,34(43),37(42),38,40,51,53-pentacosaene (CID 160819533) is 2,15,17,30,45,50-hexazadecacyclo[14.14.10.24,7.210,13.219,22.225,28.231,34.237,40.13,29.114,18]tetrapentaconta-1,3(45),4,6,8,10,12,14(50),15,17,19(49),20,22(48),25(47),26,28(46),29,31(44),32,34(43),37(42),38,40,51,53-pentacosaene.
What is the SMILES notation for 2,15,17,30,45,50-hexazadecacyclo[14.14.10.24,7.210,13.219,22.225,28.231,34.237,40.13,29.114,18]tetrapentaconta-1,3(45),4,6,8,10,12,14(50),15,17,19(49),20,22(48),25(47),26,28(46),29,31(44),32,34(43),37(42),38,40,51,53-pentacosaene?
The canonical SMILES for 2,15,17,30,45,50-hexazadecacyclo[14.14.10.24,7.210,13.219,22.225,28.231,34.237,40.13,29.114,18]tetrapentaconta-1,3(45),4,6,8,10,12,14(50),15,17,19(49),20,22(48),25(47),26,28(46),29,31(44),32,34(43),37(42),38,40,51,53-pentacosaene is C1=Cc2ccc(cc2)-c2nc3nc(n2)-c2ccc(cc2)CCc2ccc(cc2)-c2nc(nc(n2)-c2ccc(cc2)CCc2ccc-3cc2)-c2ccc1cc2.
What is the InChIKey of 2,15,17,30,45,50-hexazadecacyclo[14.14.10.24,7.210,13.219,22.225,28.231,34.237,40.13,29.114,18]tetrapentaconta-1,3(45),4,6,8,10,12,14(50),15,17,19(49),20,22(48),25(47),26,28(46),29,31(44),32,34(43),37(42),38,40,51,53-pentacosaene?
The InChIKey is LMZCLURLLFFCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N6/c1-2-32-9-21-38(22-10-32)44-51-47-41-27-15-35(16-28-41)5-3-33-11-23-39(24-12-33)45-49-43(37-19-7-31(1)8-20-37)50-46(53-45)40-25-13-34(14-26-40)4-6-36-17-29-42(30-18-36)48(52-44)54-47/h1-2,7-30H,3-6H2.
What are the key properties of 2,15,17,30,45,50-hexazadecacyclo[14.14.10.24,7.210,13.219,22.225,28.231,34.237,40.13,29.114,18]tetrapentaconta-1,3(45),4,6,8,10,12,14(50),15,17,19(49),20,22(48),25(47),26,28(46),29,31(44),32,34(43),37(42),38,40,51,53-pentacosaene?
2,15,17,30,45,50-hexazadecacyclo[14.14.10.24,7.210,13.219,22.225,28.231,34.237,40.13,29.114,18]tetrapentaconta-1,3(45),4,6,8,10,12,14(50),15,17,19(49),20,22(48),25(47),26,28(46),29,31(44),32,34(43),37(42),38,40,51,53-pentacosaene has a molecular weight of 694.84 g/mol, XLogP of 10.43, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,15,17,30,45,50-hexazadecacyclo[14.14.10.24,7.210,13.219,22.225,28.231,34.237,40.13,29.114,18]tetrapentaconta-1,3(45),4,6,8,10,12,14(50),15,17,19(49),20,22(48),25(47),26,28(46),29,31(44),32,34(43),37(42),38,40,51,53-pentacosaene is sourced from PubChem (CID 160819533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).