15-cyclohexa-1,3-dien-1-yl-25-phenyl-15,25-diaza-11-azanidaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20-undecaene

C36H26N3- — CID 163631036

IUPAC15-cyclohexa-1,3-dien-1-yl-25-phenyl-15,25-diaza-11-azanidaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20-undecaene
SMILESC1=CCCC(n2c3cc4[n-]c5ccccc5c4cc3c3cc4c(cc32)c2c(n4-c3ccccc3)CCC=C2)=C1
InChIInChI=1S/C36H26N3/c1-3-11-23(12-4-1)38-33-18-10-8-16-26(33)29-20-35-30(21-34(29)38)28-19-27-25-15-7-9-17-31(25)37-32(27)22-36(28)39(35)24-13-5-2-6-14-24/h1-5,7-9,11-13,15-17,19-22H,6,10,14,18H2/q-1
InChIKeyHWBJKCMTGVPXMF-UHFFFAOYSA-N
MW500.63 g/mol
LogP9.15
Rot. Bonds2

About 15-cyclohexa-1,3-dien-1-yl-25-phenyl-15,25-diaza-11-azanidaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20-undecaene

15-cyclohexa-1,3-dien-1-yl-25-phenyl-15,25-diaza-11-azanidaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20-undecaene (PubChem CID 163631036) has the molecular formula C36H26N3- and a molecular weight of 500.63 g/mol. Its IUPAC name is 15-cyclohexa-1,3-dien-1-yl-25-phenyl-15,25-diaza-11-azanidaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20-undecaene.

Molecular Properties

Compound Name15-cyclohexa-1,3-dien-1-yl-25-phenyl-15,25-diaza-11-azanidaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20-undecaene
PubChem CID163631036
Molecular FormulaC36H26N3-
Molecular Weight500.63 g/mol
Exact Mass500.21
IUPAC Name15-cyclohexa-1,3-dien-1-yl-25-phenyl-15,25-diaza-11-azanidaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20-undecaene
SMILESC1=CCCC(n2c3cc4[n-]c5ccccc5c4cc3c3cc4c(cc32)c2c(n4-c3ccccc3)CCC=C2)=C1
InChIInChI=1S/C36H26N3/c1-3-11-23(12-4-1)38-33-18-10-8-16-26(33)29-20-35-30(21-34(29)38)28-19-27-25-15-7-9-17-31(25)37-32(27)22-36(28)39(35)24-13-5-2-6-14-24/h1-5,7-9,11-13,15-17,19-22H,6,10,14,18H2/q-1
InChIKeyHWBJKCMTGVPXMF-UHFFFAOYSA-N
XLogP9.15
TPSA23.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.63
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 15-cyclohexa-1,3-dien-1-yl-25-phenyl-15,25-diaza-11-azanidaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-cyclohexa-1,3-dien-1-yl-25-phenyl-15,25-diaza-11-azanidaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20-undecaene?
The IUPAC name of 15-cyclohexa-1,3-dien-1-yl-25-phenyl-15,25-diaza-11-azanidaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20-undecaene (CID 163631036) is 15-cyclohexa-1,3-dien-1-yl-25-phenyl-15,25-diaza-11-azanidaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20-undecaene.
What is the SMILES notation for 15-cyclohexa-1,3-dien-1-yl-25-phenyl-15,25-diaza-11-azanidaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20-undecaene?
The canonical SMILES for 15-cyclohexa-1,3-dien-1-yl-25-phenyl-15,25-diaza-11-azanidaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20-undecaene is C1=CCCC(n2c3cc4[n-]c5ccccc5c4cc3c3cc4c(cc32)c2c(n4-c3ccccc3)CCC=C2)=C1.
What is the InChIKey of 15-cyclohexa-1,3-dien-1-yl-25-phenyl-15,25-diaza-11-azanidaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20-undecaene?
The InChIKey is HWBJKCMTGVPXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N3/c1-3-11-23(12-4-1)38-33-18-10-8-16-26(33)29-20-35-30(21-34(29)38)28-19-27-25-15-7-9-17-31(25)37-32(27)22-36(28)39(35)24-13-5-2-6-14-24/h1-5,7-9,11-13,15-17,19-22H,6,10,14,18H2/q-1.
What are the key properties of 15-cyclohexa-1,3-dien-1-yl-25-phenyl-15,25-diaza-11-azanidaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20-undecaene?
15-cyclohexa-1,3-dien-1-yl-25-phenyl-15,25-diaza-11-azanidaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20-undecaene has a molecular weight of 500.63 g/mol, XLogP of 9.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-cyclohexa-1,3-dien-1-yl-25-phenyl-15,25-diaza-11-azanidaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),19(24),20-undecaene is sourced from PubChem (CID 163631036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).