4-phenyl-1,4-diazaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.025,32.026,31]dotriaconta-2(14),3(11),5,7,9,12,15,17,19,21,23,25(32),26,28,30-pentadecaene

C36H22N2 — CID 126699842

IUPAC4-phenyl-1,4-diazaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.025,32.026,31]dotriaconta-2(14),3(11),5,7,9,12,15,17,19,21,23,25(32),26,28,30-pentadecaene
SMILESc1ccc(-n2c3ccccc3c3ccc4c(c32)-n2c3ccccc3c3cccc(c32)-c2ccccc2-4)cc1
InChIInChI=1S/C36H22N2/c1-2-11-23(12-3-1)37-32-19-8-6-16-27(32)31-22-21-30-25-14-5-4-13-24(25)28-17-10-18-29-26-15-7-9-20-33(26)38(34(28)29)36(30)35(31)37/h1-22H
InChIKeyIOHAAFQGEGZMSN-UHFFFAOYSA-N
MW482.59 g/mol
LogP9.53
Rot. Bonds1

About 4-phenyl-1,4-diazaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.025,32.026,31]dotriaconta-2(14),3(11),5,7,9,12,15,17,19,21,23,25(32),26,28,30-pentadecaene

4-phenyl-1,4-diazaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.025,32.026,31]dotriaconta-2(14),3(11),5,7,9,12,15,17,19,21,23,25(32),26,28,30-pentadecaene (PubChem CID 126699842) has the molecular formula C36H22N2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 4-phenyl-1,4-diazaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.025,32.026,31]dotriaconta-2(14),3(11),5,7,9,12,15,17,19,21,23,25(32),26,28,30-pentadecaene.

Molecular Properties

Compound Name4-phenyl-1,4-diazaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.025,32.026,31]dotriaconta-2(14),3(11),5,7,9,12,15,17,19,21,23,25(32),26,28,30-pentadecaene
PubChem CID126699842
Molecular FormulaC36H22N2
Molecular Weight482.59 g/mol
Exact Mass482.18
IUPAC Name4-phenyl-1,4-diazaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.025,32.026,31]dotriaconta-2(14),3(11),5,7,9,12,15,17,19,21,23,25(32),26,28,30-pentadecaene
SMILESc1ccc(-n2c3ccccc3c3ccc4c(c32)-n2c3ccccc3c3cccc(c32)-c2ccccc2-4)cc1
InChIInChI=1S/C36H22N2/c1-2-11-23(12-3-1)37-32-19-8-6-16-27(32)31-22-21-30-25-14-5-4-13-24(25)28-17-10-18-29-26-15-7-9-20-33(26)38(34(28)29)36(30)35(31)37/h1-22H
InChIKeyIOHAAFQGEGZMSN-UHFFFAOYSA-N
XLogP9.53
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-phenyl-1,4-diazaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.025,32.026,31]dotriaconta-2(14),3(11),5,7,9,12,15,17,19,21,23,25(32),26,28,30-pentadecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1,4-diazaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.025,32.026,31]dotriaconta-2(14),3(11),5,7,9,12,15,17,19,21,23,25(32),26,28,30-pentadecaene?
The IUPAC name of 4-phenyl-1,4-diazaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.025,32.026,31]dotriaconta-2(14),3(11),5,7,9,12,15,17,19,21,23,25(32),26,28,30-pentadecaene (CID 126699842) is 4-phenyl-1,4-diazaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.025,32.026,31]dotriaconta-2(14),3(11),5,7,9,12,15,17,19,21,23,25(32),26,28,30-pentadecaene.
What is the SMILES notation for 4-phenyl-1,4-diazaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.025,32.026,31]dotriaconta-2(14),3(11),5,7,9,12,15,17,19,21,23,25(32),26,28,30-pentadecaene?
The canonical SMILES for 4-phenyl-1,4-diazaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.025,32.026,31]dotriaconta-2(14),3(11),5,7,9,12,15,17,19,21,23,25(32),26,28,30-pentadecaene is c1ccc(-n2c3ccccc3c3ccc4c(c32)-n2c3ccccc3c3cccc(c32)-c2ccccc2-4)cc1.
What is the InChIKey of 4-phenyl-1,4-diazaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.025,32.026,31]dotriaconta-2(14),3(11),5,7,9,12,15,17,19,21,23,25(32),26,28,30-pentadecaene?
The InChIKey is IOHAAFQGEGZMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2/c1-2-11-23(12-3-1)37-32-19-8-6-16-27(32)31-22-21-30-25-14-5-4-13-24(25)28-17-10-18-29-26-15-7-9-20-33(26)38(34(28)29)36(30)35(31)37/h1-22H.
What are the key properties of 4-phenyl-1,4-diazaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.025,32.026,31]dotriaconta-2(14),3(11),5,7,9,12,15,17,19,21,23,25(32),26,28,30-pentadecaene?
4-phenyl-1,4-diazaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.025,32.026,31]dotriaconta-2(14),3(11),5,7,9,12,15,17,19,21,23,25(32),26,28,30-pentadecaene has a molecular weight of 482.59 g/mol, XLogP of 9.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1,4-diazaoctacyclo[19.10.1.02,14.03,11.05,10.015,20.025,32.026,31]dotriaconta-2(14),3(11),5,7,9,12,15,17,19,21,23,25(32),26,28,30-pentadecaene is sourced from PubChem (CID 126699842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).