4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11(19),12,14,16-decaene

C18H10N2 — CID 21082949

IUPAC4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11(19),12,14,16-decaene
SMILESc1cc2cncc3c4cccc5cncc(c(c1)c23)c54
InChIInChI=1S/C18H10N2/c1-3-11-7-19-10-16-14-6-2-4-12-8-20-9-15(18(12)14)13(5-1)17(11)16/h1-10H
InChIKeyMBTIVTWBBBSBNL-UHFFFAOYSA-N
MW254.29 g/mol
LogP4.53
Rot. Bonds

About 4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11(19),12,14,16-decaene

4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11(19),12,14,16-decaene (PubChem CID 21082949) has the molecular formula C18H10N2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11(19),12,14,16-decaene.

Molecular Properties

Compound Name4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11(19),12,14,16-decaene
PubChem CID21082949
Molecular FormulaC18H10N2
Molecular Weight254.29 g/mol
Exact Mass254.08
IUPAC Name4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11(19),12,14,16-decaene
SMILESc1cc2cncc3c4cccc5cncc(c(c1)c23)c54
InChIInChI=1S/C18H10N2/c1-3-11-7-19-10-16-14-6-2-4-12-8-20-9-15(18(12)14)13(5-1)17(11)16/h1-10H
InChIKeyMBTIVTWBBBSBNL-UHFFFAOYSA-N
XLogP4.53
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11(19),12,14,16-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

heptadecacyclo[28.20.2.22,5.26,9.231,34.110,14.135,39.03,26.04,23.07,22.08,19.027,51.032,47.033,44.048,52.018,56.043,53]hexaconta-1(51),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29,31(55),32(47),33(44),34(54),35,37,39(53),40,42,45,48(52),49,57,59-triacontaene
CID 86057292
butane;perylene
CID 159762170
tridecacyclo[26.12.2.25,8.19,13.129,33.02,24.04,22.06,21.07,18.025,41.038,42.017,44.037,43]hexatetraconta-1(41),2(24),3,5,7,9,11,13(44),14,16,18,20,22,25,27,29,31,33(43),34,36,38(42),39,45-tricosaene
CID 123956616
3,4-dimethylperylene
CID 20583839
6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene
CID 10465507
4-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene
CID 146641531
decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene
CID 14087516
4-(12-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11,13,15(30),17,19,21,23,25(29),26-pentadecaenyl)isoquinoline;4-(13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)isoquinoline
CID 161272917
pentadecacyclo[41.7.1.14,8.118,22.129,33.02,42.03,13.014,41.016,39.017,27.028,38.047,51.012,54.026,53.037,52]tetrapentaconta-1(50),2(42),3(13),4,6,8(54),9,11,14,16(39),17(27),18,20,22(53),23,25,28(38),29,31,33(52),34,36,40,43,45,47(51),48-heptacosaene
CID 57357666
benzene-1,2-diol;perylene
CID 175494116
ethane-1,2-diol;perylene
CID 87614452
4-bromoisoquinolin-5-amine
CID 14580057

Frequently Asked Questions

What is the IUPAC name of 4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11(19),12,14,16-decaene?
The IUPAC name of 4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11(19),12,14,16-decaene (CID 21082949) is 4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11(19),12,14,16-decaene.
What is the SMILES notation for 4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11(19),12,14,16-decaene?
The canonical SMILES for 4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11(19),12,14,16-decaene is c1cc2cncc3c4cccc5cncc(c(c1)c23)c54.
What is the InChIKey of 4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11(19),12,14,16-decaene?
The InChIKey is MBTIVTWBBBSBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N2/c1-3-11-7-19-10-16-14-6-2-4-12-8-20-9-15(18(12)14)13(5-1)17(11)16/h1-10H.
What are the key properties of 4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11(19),12,14,16-decaene?
4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11(19),12,14,16-decaene has a molecular weight of 254.29 g/mol, XLogP of 4.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,13-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2(20),3,5,7,9,11(19),12,14,16-decaene is sourced from PubChem (CID 21082949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).