3,6-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene

C19H12N2 — CID 58162847

IUPAC3,6-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene
SMILESc1ccc2c(c1)ccc1c2c2ccccc2n2ccnc12
InChIInChI=1S/C19H12N2/c1-2-6-14-13(5-1)9-10-16-18(14)15-7-3-4-8-17(15)21-12-11-20-19(16)21/h1-12H
InChIKeyATRCSFOSZKOTOG-UHFFFAOYSA-N
MW268.32 g/mol
LogP4.79
Rot. Bonds

About 3,6-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene

3,6-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene (PubChem CID 58162847) has the molecular formula C19H12N2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3,6-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene.

Molecular Properties

Compound Name3,6-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene
PubChem CID58162847
Molecular FormulaC19H12N2
Molecular Weight268.32 g/mol
Exact Mass268.10
IUPAC Name3,6-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene
SMILESc1ccc2c(c1)ccc1c2c2ccccc2n2ccnc12
InChIInChI=1S/C19H12N2/c1-2-6-14-13(5-1)9-10-16-18(14)15-7-3-4-8-17(15)21-12-11-20-19(16)21/h1-12H
InChIKeyATRCSFOSZKOTOG-UHFFFAOYSA-N
XLogP4.79
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

19,21,24-triazahexacyclo[12.11.0.02,11.03,8.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,22,24-dodecaene
CID 140949539
9-phenylimidazo[1,2-f]phenanthridine
CID 59358454
9-phenyl-9,15,18,22-tetrazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19(24),20,22-undecaene
CID 157242233
9,12-diazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3,5,7,10,12,15,18(30),19,22,24,26,28-tetradecaene
CID 159907403
4,5-diphenylimidazo[1,2-a]quinoline
CID 135058439
12,15-diazahexacyclo[15.8.0.02,11.04,9.012,16.019,24]pentacosa-1(25),2,4,6,8,10,13,15,17,19,21,23-dodecaene
CID 155769701
12-methylimidazo[1,2-f]phenanthridine
CID 67953611
9-phenyl-9,15,18,21-tetrazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19(24),20,22-undecaene
CID 159401186
10,12-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 139436334
imidazo[1,2-f]phenanthridin-7-amine
CID 138528854
10-[(9-ethylcarbazol-3-yl)methyl]imidazo[1,2-f]phenanthridine
CID 59358485
22,31-dioxa-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.021,29.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,18(30),19,21(29),23,25,27-tetradecaene
CID 163493883

Frequently Asked Questions

What is the IUPAC name of 3,6-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene?
The IUPAC name of 3,6-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene (CID 58162847) is 3,6-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene.
What is the SMILES notation for 3,6-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene?
The canonical SMILES for 3,6-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene is c1ccc2c(c1)ccc1c2c2ccccc2n2ccnc12.
What is the InChIKey of 3,6-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene?
The InChIKey is ATRCSFOSZKOTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2/c1-2-6-14-13(5-1)9-10-16-18(14)15-7-3-4-8-17(15)21-12-11-20-19(16)21/h1-12H.
What are the key properties of 3,6-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene?
3,6-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene has a molecular weight of 268.32 g/mol, XLogP of 4.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene is sourced from PubChem (CID 58162847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).