(9S,10S)-4,12-diazaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene

C26H18N2 — CID 134945623

IUPAC(9S,10S)-4,12-diazaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene
SMILESc1ccc2c(c1)C1c3ncccc3[C@H]2[C@H]2c3ccccc3C1c1cccnc12
InChIInChI=1S/C26H18N2/c1-3-9-17-15(7-1)21-19-11-5-13-27-25(19)23(17)22-16-8-2-4-10-18(16)24(21)26-20(22)12-6-14-28-26/h1-14,21-24H/t21-,22?,23?,24+/m0/s1
InChIKeyLGZDHZUTGRSTPZ-FPPAHVCDSA-N
MW358.44 g/mol
LogP5.34
Rot. Bonds

About (9S,10S)-4,12-diazaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene

(9S,10S)-4,12-diazaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene (PubChem CID 134945623) has the molecular formula C26H18N2 and a molecular weight of 358.44 g/mol. Its IUPAC name is (9S,10S)-4,12-diazaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene.

Molecular Properties

Compound Name(9S,10S)-4,12-diazaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene
PubChem CID134945623
Molecular FormulaC26H18N2
Molecular Weight358.44 g/mol
Exact Mass358.15
IUPAC Name(9S,10S)-4,12-diazaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene
SMILESc1ccc2c(c1)C1c3ncccc3[C@H]2[C@H]2c3ccccc3C1c1cccnc12
InChIInChI=1S/C26H18N2/c1-3-9-17-15(7-1)21-19-11-5-13-27-25(19)23(17)22-16-8-2-4-10-18(16)24(21)26-20(22)12-6-14-28-26/h1-14,21-24H/t21-,22?,23?,24+/m0/s1
InChIKeyLGZDHZUTGRSTPZ-FPPAHVCDSA-N
XLogP5.34
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (9S,10S)-4,12-diazaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (9S,10S)-4,12-diazaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene?
The IUPAC name of (9S,10S)-4,12-diazaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene (CID 134945623) is (9S,10S)-4,12-diazaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene.
What is the SMILES notation for (9S,10S)-4,12-diazaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene?
The canonical SMILES for (9S,10S)-4,12-diazaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene is c1ccc2c(c1)C1c3ncccc3[C@H]2[C@H]2c3ccccc3C1c1cccnc12.
What is the InChIKey of (9S,10S)-4,12-diazaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene?
The InChIKey is LGZDHZUTGRSTPZ-FPPAHVCDSA-N. The full InChI is InChI=1S/C26H18N2/c1-3-9-17-15(7-1)21-19-11-5-13-27-25(19)23(17)22-16-8-2-4-10-18(16)24(21)26-20(22)12-6-14-28-26/h1-14,21-24H/t21-,22?,23?,24+/m0/s1.
What are the key properties of (9S,10S)-4,12-diazaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene?
(9S,10S)-4,12-diazaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene has a molecular weight of 358.44 g/mol, XLogP of 5.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10S)-4,12-diazaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene is sourced from PubChem (CID 134945623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).