5-iodo-15,15-dimethyl-1,5-diazaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,6,8,10,12,16(27),17,21,23,25-undecaene

C27H21IN2 — CID 155306868

IUPAC5-iodo-15,15-dimethyl-1,5-diazaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,6,8,10,12,16(27),17,21,23,25-undecaene
SMILESCC1(C)C2=C3C(CC=C2)c2ccccc2N3c2cc3c(cc21)c1ccccc1n3I
InChIInChI=1S/C27H21IN2/c1-27(2)20-11-7-10-18-16-8-3-5-12-22(16)29(26(18)20)25-15-24-19(14-21(25)27)17-9-4-6-13-23(17)30(24)28/h3-9,11-15,18H,10H2,1-2H3
InChIKeyNCZQBRIWPYFNMQ-UHFFFAOYSA-N
MW500.38 g/mol
LogP7.73
Rot. Bonds

About 5-iodo-15,15-dimethyl-1,5-diazaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,6,8,10,12,16(27),17,21,23,25-undecaene

5-iodo-15,15-dimethyl-1,5-diazaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,6,8,10,12,16(27),17,21,23,25-undecaene (PubChem CID 155306868) has the molecular formula C27H21IN2 and a molecular weight of 500.38 g/mol. Its IUPAC name is 5-iodo-15,15-dimethyl-1,5-diazaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,6,8,10,12,16(27),17,21,23,25-undecaene.

Molecular Properties

Compound Name5-iodo-15,15-dimethyl-1,5-diazaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,6,8,10,12,16(27),17,21,23,25-undecaene
PubChem CID155306868
Molecular FormulaC27H21IN2
Molecular Weight500.38 g/mol
Exact Mass500.07
IUPAC Name5-iodo-15,15-dimethyl-1,5-diazaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,6,8,10,12,16(27),17,21,23,25-undecaene
SMILESCC1(C)C2=C3C(CC=C2)c2ccccc2N3c2cc3c(cc21)c1ccccc1n3I
InChIInChI=1S/C27H21IN2/c1-27(2)20-11-7-10-18-16-8-3-5-12-22(16)29(26(18)20)25-15-24-19(14-21(25)27)17-9-4-6-13-23(17)30(24)28/h3-9,11-15,18H,10H2,1-2H3
InChIKeyNCZQBRIWPYFNMQ-UHFFFAOYSA-N
XLogP7.73
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.38
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-iodo-15,15-dimethyl-1,5-diazaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,6,8,10,12,16(27),17,21,23,25-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-15,15-dimethyl-1,5-diazaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,6,8,10,12,16(27),17,21,23,25-undecaene?
The IUPAC name of 5-iodo-15,15-dimethyl-1,5-diazaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,6,8,10,12,16(27),17,21,23,25-undecaene (CID 155306868) is 5-iodo-15,15-dimethyl-1,5-diazaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,6,8,10,12,16(27),17,21,23,25-undecaene.
What is the SMILES notation for 5-iodo-15,15-dimethyl-1,5-diazaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,6,8,10,12,16(27),17,21,23,25-undecaene?
The canonical SMILES for 5-iodo-15,15-dimethyl-1,5-diazaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,6,8,10,12,16(27),17,21,23,25-undecaene is CC1(C)C2=C3C(CC=C2)c2ccccc2N3c2cc3c(cc21)c1ccccc1n3I.
What is the InChIKey of 5-iodo-15,15-dimethyl-1,5-diazaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,6,8,10,12,16(27),17,21,23,25-undecaene?
The InChIKey is NCZQBRIWPYFNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21IN2/c1-27(2)20-11-7-10-18-16-8-3-5-12-22(16)29(26(18)20)25-15-24-19(14-21(25)27)17-9-4-6-13-23(17)30(24)28/h3-9,11-15,18H,10H2,1-2H3.
What are the key properties of 5-iodo-15,15-dimethyl-1,5-diazaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,6,8,10,12,16(27),17,21,23,25-undecaene?
5-iodo-15,15-dimethyl-1,5-diazaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,6,8,10,12,16(27),17,21,23,25-undecaene has a molecular weight of 500.38 g/mol, XLogP of 7.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-15,15-dimethyl-1,5-diazaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2(14),3,6,8,10,12,16(27),17,21,23,25-undecaene is sourced from PubChem (CID 155306868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).