pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene-12,12-diamine

C21H16N2 — CID 170397179

IUPACpentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene-12,12-diamine
SMILESNC1(N)c2cc3ccccc3cc2-c2c1ccc1ccccc21
InChIInChI=1S/C21H16N2/c22-21(23)18-10-9-13-5-3-4-8-16(13)20(18)17-11-14-6-1-2-7-15(14)12-19(17)21/h1-12H,22-23H2
InChIKeyLACNEQIUPHNZSO-UHFFFAOYSA-N
MW296.37 g/mol
LogP4.09
Rot. Bonds

About pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene-12,12-diamine

pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene-12,12-diamine (PubChem CID 170397179) has the molecular formula C21H16N2 and a molecular weight of 296.37 g/mol. Its IUPAC name is pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene-12,12-diamine.

Molecular Properties

Compound Namepentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene-12,12-diamine
PubChem CID170397179
Molecular FormulaC21H16N2
Molecular Weight296.37 g/mol
Exact Mass296.13
IUPAC Namepentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene-12,12-diamine
SMILESNC1(N)c2cc3ccccc3cc2-c2c1ccc1ccccc21
InChIInChI=1S/C21H16N2/c22-21(23)18-10-9-13-5-3-4-8-16(13)20(18)17-11-14-6-1-2-7-15(14)12-19(17)21/h1-12H,22-23H2
InChIKeyLACNEQIUPHNZSO-UHFFFAOYSA-N
XLogP4.09
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene-12,12-diamine with MolForge

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Related Compounds

benzo[b]fluorene-11,11-diamine
CID 126521944
25,25-dimethylhexacyclo[12.11.0.03,12.04,9.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 59742057
17'-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]
CID 140961837
7,7-dimethylbenzo[g]fluoren-9-amine
CID 90277897
7,7-dimethyl-10-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzo[c]fluorene;7,7-dimethyl-10-[4-(10-phenylanthracen-9-yl)phenyl]benzo[c]fluorene
CID 157086899
13,13,31,31-tetramethyldecacyclo[17.17.2.02,14.03,12.04,9.016,37.020,32.021,30.022,27.034,38]octatriaconta-1(37),2(14),3(12),4,6,8,10,15,17,19(38),20(32),21(30),22,24,26,28,33,35-octadecaene;13,13,31,31-tetramethyldecacyclo[17.17.2.02,14.03,12.05,10.016,37.020,32.021,30.023,28.034,38]octatriaconta-1(37),2(14),3,5,7,9,11,15,17,19(38),20(32),21,23,25,27,29,33,35-octadecaene;9,9,23,23-tetramethyloctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),17,19,21,25,27-tetradecaene;21,21,35,35-tetramethylundecacyclo[25.13.2.02,22.03,20.05,18.06,11.012,17.024,41.028,36.029,34.038,42]dotetraconta-1(41),2(22),3(20),4,6,8,10,12,14,16,18,23,25,27(42),28(36),29,31,33,37,39-icosaene
CID 162156008
2-(10-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 137492764
7,7-dimethyl-8-(10-naphthalen-2-ylanthracen-9-yl)benzo[c]fluorene
CID 140724269
7,7-dimethyl-10-propan-2-ylbenzo[c]fluorene
CID 140704515
7,7-diphenylbenzo[g]fluoren-9-amine
CID 134361009
5,5,19,19-tetramethylnonacyclo[18.16.0.02,18.04,16.06,15.09,14.023,36.024,33.025,30]hexatriaconta-1(20),2(18),3,6(15),7,9,11,13,16,21,23(36),24(33),25,27,29,31,34-heptadecaene
CID 58261583
N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12,22,22-tetramethyl-N-phenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaen-19-amine
CID 130290138

Frequently Asked Questions

What is the IUPAC name of pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene-12,12-diamine?
The IUPAC name of pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene-12,12-diamine (CID 170397179) is pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene-12,12-diamine.
What is the SMILES notation for pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene-12,12-diamine?
The canonical SMILES for pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene-12,12-diamine is NC1(N)c2cc3ccccc3cc2-c2c1ccc1ccccc21.
What is the InChIKey of pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene-12,12-diamine?
The InChIKey is LACNEQIUPHNZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2/c22-21(23)18-10-9-13-5-3-4-8-16(13)20(18)17-11-14-6-1-2-7-15(14)12-19(17)21/h1-12H,22-23H2.
What are the key properties of pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene-12,12-diamine?
pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene-12,12-diamine has a molecular weight of 296.37 g/mol, XLogP of 4.09, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene-12,12-diamine is sourced from PubChem (CID 170397179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).