2,9-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,14,16,18,20-decaene

C19H12N2 — CID 11054668

IUPAC2,9-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,14,16,18,20-decaene
SMILESc1ccc2c(c1)ccc1ccc3nc4ccccc4n3c12
InChIInChI=1S/C19H12N2/c1-2-6-15-13(5-1)9-10-14-11-12-18-20-16-7-3-4-8-17(16)21(18)19(14)15/h1-12H
InChIKeyCPMQOHGRCRDVKM-UHFFFAOYSA-N
MW268.32 g/mol
LogP4.79
Rot. Bonds

About 2,9-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,14,16,18,20-decaene

2,9-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,14,16,18,20-decaene (PubChem CID 11054668) has the molecular formula C19H12N2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2,9-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,14,16,18,20-decaene.

Molecular Properties

Compound Name2,9-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,14,16,18,20-decaene
PubChem CID11054668
Molecular FormulaC19H12N2
Molecular Weight268.32 g/mol
Exact Mass268.10
IUPAC Name2,9-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,14,16,18,20-decaene
SMILESc1ccc2c(c1)ccc1ccc3nc4ccccc4n3c12
InChIInChI=1S/C19H12N2/c1-2-6-15-13(5-1)9-10-14-11-12-18-20-16-7-3-4-8-17(16)21(18)19(14)15/h1-12H
InChIKeyCPMQOHGRCRDVKM-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

18-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),3,5,7,9,11,13,15,19(28),20,22,24,26-tridecaene
CID 176752880
2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.014,19.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaene
CID 134336257
5-phenyl-1,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,13,15,17,19-nonaene
CID 146300987
2-methoxybenzimidazolo[1,2-a]quinoline
CID 11521634
2,9,17-triazaheptacyclo[15.10.1.02,10.03,8.011,16.018,23.024,28]octacosa-1(27),3,5,7,9,11,13,15,18,20,22,24(28),25-tridecaene
CID 164734138
11-(6-pyridin-4-yl-2-pyridinyl)-2,9,11-triazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),3,5,7,9,13,15,17,19-nonaene
CID 134169344
15-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24-dodecaene
CID 134336576
6-benzylindolo[1,2-a]quinoxalin-7-ol
CID 162407924
2H-pyrimido[1,6-a]benzimidazol-1-one
CID 137234461
11-[4-[4-(3,10,12-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-11-yl)phenyl]phenyl]-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 70807727
5-(4-naphthalen-1-ylphenyl)benzimidazolo[1,2-a]quinazoline
CID 134222641
7-(4,5-dimethyl-2-pyridinyl)-9-oxa-1,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,13,15,17,19-nonaene
CID 164709252

Frequently Asked Questions

What is the IUPAC name of 2,9-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,14,16,18,20-decaene?
The IUPAC name of 2,9-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,14,16,18,20-decaene (CID 11054668) is 2,9-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,14,16,18,20-decaene.
What is the SMILES notation for 2,9-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,14,16,18,20-decaene?
The canonical SMILES for 2,9-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,14,16,18,20-decaene is c1ccc2c(c1)ccc1ccc3nc4ccccc4n3c12.
What is the InChIKey of 2,9-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,14,16,18,20-decaene?
The InChIKey is CPMQOHGRCRDVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2/c1-2-6-15-13(5-1)9-10-14-11-12-18-20-16-7-3-4-8-17(16)21(18)19(14)15/h1-12H.
What are the key properties of 2,9-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,14,16,18,20-decaene?
2,9-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,14,16,18,20-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 2,9-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3,5,7,9,11,14,16,18,20-decaene is sourced from PubChem (CID 11054668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).