22-methyl-2,16-diphenyl-4,14-diazaheptacyclo[18.6.2.03,15.05,13.06,11.017,27.024,28]octacosa-1(26),3,5(13),6,8,10,14,17,20(28),21,23-undecaene

C39H30N2 — CID 174070063

IUPAC22-methyl-2,16-diphenyl-4,14-diazaheptacyclo[18.6.2.03,15.05,13.06,11.017,27.024,28]octacosa-1(26),3,5(13),6,8,10,14,17,20(28),21,23-undecaene
SMILESCc1cc2c3c(c1)CC=C1C3C(=CC2)C(c2ccccc2)c2nc3c(nc2C1c1ccccc1)-c1ccccc1C3
InChIInChI=1S/C39H30N2/c1-23-20-27-16-18-30-34(24-10-4-2-5-11-24)38-39(41-37-29-15-9-8-14-26(29)22-32(37)40-38)35(25-12-6-3-7-13-25)31-19-17-28(21-23)33(27)36(30)31/h2-15,18-21,34-36H,16-17,22H2,1H3
InChIKeyVDOSSLXIQYYHIB-UHFFFAOYSA-N
MW526.68 g/mol
LogP8.38
Rot. Bonds2

About 22-methyl-2,16-diphenyl-4,14-diazaheptacyclo[18.6.2.03,15.05,13.06,11.017,27.024,28]octacosa-1(26),3,5(13),6,8,10,14,17,20(28),21,23-undecaene

22-methyl-2,16-diphenyl-4,14-diazaheptacyclo[18.6.2.03,15.05,13.06,11.017,27.024,28]octacosa-1(26),3,5(13),6,8,10,14,17,20(28),21,23-undecaene (PubChem CID 174070063) has the molecular formula C39H30N2 and a molecular weight of 526.68 g/mol. Its IUPAC name is 22-methyl-2,16-diphenyl-4,14-diazaheptacyclo[18.6.2.03,15.05,13.06,11.017,27.024,28]octacosa-1(26),3,5(13),6,8,10,14,17,20(28),21,23-undecaene.

Molecular Properties

Compound Name22-methyl-2,16-diphenyl-4,14-diazaheptacyclo[18.6.2.03,15.05,13.06,11.017,27.024,28]octacosa-1(26),3,5(13),6,8,10,14,17,20(28),21,23-undecaene
PubChem CID174070063
Molecular FormulaC39H30N2
Molecular Weight526.68 g/mol
Exact Mass526.24
IUPAC Name22-methyl-2,16-diphenyl-4,14-diazaheptacyclo[18.6.2.03,15.05,13.06,11.017,27.024,28]octacosa-1(26),3,5(13),6,8,10,14,17,20(28),21,23-undecaene
SMILESCc1cc2c3c(c1)CC=C1C3C(=CC2)C(c2ccccc2)c2nc3c(nc2C1c1ccccc1)-c1ccccc1C3
InChIInChI=1S/C39H30N2/c1-23-20-27-16-18-30-34(24-10-4-2-5-11-24)38-39(41-37-29-15-9-8-14-26(29)22-32(37)40-38)35(25-12-6-3-7-13-25)31-19-17-28(21-23)33(27)36(30)31/h2-15,18-21,34-36H,16-17,22H2,1H3
InChIKeyVDOSSLXIQYYHIB-UHFFFAOYSA-N
XLogP8.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 22-methyl-2,16-diphenyl-4,14-diazaheptacyclo[18.6.2.03,15.05,13.06,11.017,27.024,28]octacosa-1(26),3,5(13),6,8,10,14,17,20(28),21,23-undecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 22-methyl-2,16-diphenyl-4,14-diazaheptacyclo[18.6.2.03,15.05,13.06,11.017,27.024,28]octacosa-1(26),3,5(13),6,8,10,14,17,20(28),21,23-undecaene?
The IUPAC name of 22-methyl-2,16-diphenyl-4,14-diazaheptacyclo[18.6.2.03,15.05,13.06,11.017,27.024,28]octacosa-1(26),3,5(13),6,8,10,14,17,20(28),21,23-undecaene (CID 174070063) is 22-methyl-2,16-diphenyl-4,14-diazaheptacyclo[18.6.2.03,15.05,13.06,11.017,27.024,28]octacosa-1(26),3,5(13),6,8,10,14,17,20(28),21,23-undecaene.
What is the SMILES notation for 22-methyl-2,16-diphenyl-4,14-diazaheptacyclo[18.6.2.03,15.05,13.06,11.017,27.024,28]octacosa-1(26),3,5(13),6,8,10,14,17,20(28),21,23-undecaene?
The canonical SMILES for 22-methyl-2,16-diphenyl-4,14-diazaheptacyclo[18.6.2.03,15.05,13.06,11.017,27.024,28]octacosa-1(26),3,5(13),6,8,10,14,17,20(28),21,23-undecaene is Cc1cc2c3c(c1)CC=C1C3C(=CC2)C(c2ccccc2)c2nc3c(nc2C1c1ccccc1)-c1ccccc1C3.
What is the InChIKey of 22-methyl-2,16-diphenyl-4,14-diazaheptacyclo[18.6.2.03,15.05,13.06,11.017,27.024,28]octacosa-1(26),3,5(13),6,8,10,14,17,20(28),21,23-undecaene?
The InChIKey is VDOSSLXIQYYHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N2/c1-23-20-27-16-18-30-34(24-10-4-2-5-11-24)38-39(41-37-29-15-9-8-14-26(29)22-32(37)40-38)35(25-12-6-3-7-13-25)31-19-17-28(21-23)33(27)36(30)31/h2-15,18-21,34-36H,16-17,22H2,1H3.
What are the key properties of 22-methyl-2,16-diphenyl-4,14-diazaheptacyclo[18.6.2.03,15.05,13.06,11.017,27.024,28]octacosa-1(26),3,5(13),6,8,10,14,17,20(28),21,23-undecaene?
22-methyl-2,16-diphenyl-4,14-diazaheptacyclo[18.6.2.03,15.05,13.06,11.017,27.024,28]octacosa-1(26),3,5(13),6,8,10,14,17,20(28),21,23-undecaene has a molecular weight of 526.68 g/mol, XLogP of 8.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 22-methyl-2,16-diphenyl-4,14-diazaheptacyclo[18.6.2.03,15.05,13.06,11.017,27.024,28]octacosa-1(26),3,5(13),6,8,10,14,17,20(28),21,23-undecaene is sourced from PubChem (CID 174070063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).