19-(2,6-dimethylphenyl)-18,21-diazahexacyclo[10.9.2.03,8.09,22.016,23.017,21]tricosa-1,3,5,7,9(22),10,12(23),13,15,17,19-undecaene

C29H20N2 — CID 140949366

IUPAC19-(2,6-dimethylphenyl)-18,21-diazahexacyclo[10.9.2.03,8.09,22.016,23.017,21]tricosa-1,3,5,7,9(22),10,12(23),13,15,17,19-undecaene
SMILESCc1cccc(C)c1-c1cn2c3cc4ccccc4c4ccc5cccc(c5c43)c2n1
InChIInChI=1S/C29H20N2/c1-17-7-5-8-18(2)26(17)24-16-31-25-15-20-9-3-4-11-21(20)22-14-13-19-10-6-12-23(29(31)30-24)27(19)28(22)25/h3-16H,1-2H3
InChIKeyOCLQUUPRTJBNPE-UHFFFAOYSA-N
MW396.49 g/mol
LogP7.67
Rot. Bonds1

About 19-(2,6-dimethylphenyl)-18,21-diazahexacyclo[10.9.2.03,8.09,22.016,23.017,21]tricosa-1,3,5,7,9(22),10,12(23),13,15,17,19-undecaene

19-(2,6-dimethylphenyl)-18,21-diazahexacyclo[10.9.2.03,8.09,22.016,23.017,21]tricosa-1,3,5,7,9(22),10,12(23),13,15,17,19-undecaene (PubChem CID 140949366) has the molecular formula C29H20N2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 19-(2,6-dimethylphenyl)-18,21-diazahexacyclo[10.9.2.03,8.09,22.016,23.017,21]tricosa-1,3,5,7,9(22),10,12(23),13,15,17,19-undecaene.

Molecular Properties

Compound Name19-(2,6-dimethylphenyl)-18,21-diazahexacyclo[10.9.2.03,8.09,22.016,23.017,21]tricosa-1,3,5,7,9(22),10,12(23),13,15,17,19-undecaene
PubChem CID140949366
Molecular FormulaC29H20N2
Molecular Weight396.49 g/mol
Exact Mass396.16
IUPAC Name19-(2,6-dimethylphenyl)-18,21-diazahexacyclo[10.9.2.03,8.09,22.016,23.017,21]tricosa-1,3,5,7,9(22),10,12(23),13,15,17,19-undecaene
SMILESCc1cccc(C)c1-c1cn2c3cc4ccccc4c4ccc5cccc(c5c43)c2n1
InChIInChI=1S/C29H20N2/c1-17-7-5-8-18(2)26(17)24-16-31-25-15-20-9-3-4-11-21(20)22-14-13-19-10-6-12-23(29(31)30-24)27(19)28(22)25/h3-16H,1-2H3
InChIKeyOCLQUUPRTJBNPE-UHFFFAOYSA-N
XLogP7.67
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 57.67
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 19-(2,6-dimethylphenyl)-18,21-diazahexacyclo[10.9.2.03,8.09,22.016,23.017,21]tricosa-1,3,5,7,9(22),10,12(23),13,15,17,19-undecaene with MolForge

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Related Compounds

17-(2,6-diethylphenyl)-15,18-diazahexacyclo[12.11.0.02,11.03,8.015,19.020,25]pentacosa-1(14),2(11),3,5,7,9,12,16,18,20,22,24-dodecaene
CID 140949020
23-(2,6-diethylphenyl)-22,25-diazahexacyclo[12.11.0.03,12.04,9.015,20.021,25]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene
CID 140948716
4-(2,6-dimethylphenyl)-2,5,14-triazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),3,5,7,9,11,14,18,20-nonaene
CID 140951354
10-methyl-2-phenyl-9-pyridin-2-ylimidazo[1,2-f]phenanthridine
CID 59359187
2-[6-[4,6-bis(2,6-dimethylphenyl)-1,3,5-triazin-2-yl]pyren-1-yl]-4,6-bis(2,6-dimethylphenyl)-1,3,5-triazine
CID 58454310
21-methylhexacyclo[10.10.2.02,7.08,24.015,23.017,22]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene
CID 17876
32-(2,6-dimethylphenyl)nonacyclo[20.10.1.18,12.02,20.05,19.07,17.023,28.029,33.016,34]tetratriaconta-1(32),2(20),3,5,7(17),8,10,12(34),13,15,18,21,23,25,27,29(33),30-heptadecaene
CID 123316224
10-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 24939091
heptacyclo[14.10.2.02,11.03,8.012,28.019,27.020,25]octacosa-1(26),2(11),3,5,7,9,12,14,16(28),17,19(27),20,22,24-tetradecaene
CID 15820922
1-(2-methylphenyl)picene
CID 173138076
5-methylpyren-1-amine
CID 23131220
13-methylpentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
CID 13440491

Frequently Asked Questions

What is the IUPAC name of 19-(2,6-dimethylphenyl)-18,21-diazahexacyclo[10.9.2.03,8.09,22.016,23.017,21]tricosa-1,3,5,7,9(22),10,12(23),13,15,17,19-undecaene?
The IUPAC name of 19-(2,6-dimethylphenyl)-18,21-diazahexacyclo[10.9.2.03,8.09,22.016,23.017,21]tricosa-1,3,5,7,9(22),10,12(23),13,15,17,19-undecaene (CID 140949366) is 19-(2,6-dimethylphenyl)-18,21-diazahexacyclo[10.9.2.03,8.09,22.016,23.017,21]tricosa-1,3,5,7,9(22),10,12(23),13,15,17,19-undecaene.
What is the SMILES notation for 19-(2,6-dimethylphenyl)-18,21-diazahexacyclo[10.9.2.03,8.09,22.016,23.017,21]tricosa-1,3,5,7,9(22),10,12(23),13,15,17,19-undecaene?
The canonical SMILES for 19-(2,6-dimethylphenyl)-18,21-diazahexacyclo[10.9.2.03,8.09,22.016,23.017,21]tricosa-1,3,5,7,9(22),10,12(23),13,15,17,19-undecaene is Cc1cccc(C)c1-c1cn2c3cc4ccccc4c4ccc5cccc(c5c43)c2n1.
What is the InChIKey of 19-(2,6-dimethylphenyl)-18,21-diazahexacyclo[10.9.2.03,8.09,22.016,23.017,21]tricosa-1,3,5,7,9(22),10,12(23),13,15,17,19-undecaene?
The InChIKey is OCLQUUPRTJBNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2/c1-17-7-5-8-18(2)26(17)24-16-31-25-15-20-9-3-4-11-21(20)22-14-13-19-10-6-12-23(29(31)30-24)27(19)28(22)25/h3-16H,1-2H3.
What are the key properties of 19-(2,6-dimethylphenyl)-18,21-diazahexacyclo[10.9.2.03,8.09,22.016,23.017,21]tricosa-1,3,5,7,9(22),10,12(23),13,15,17,19-undecaene?
19-(2,6-dimethylphenyl)-18,21-diazahexacyclo[10.9.2.03,8.09,22.016,23.017,21]tricosa-1,3,5,7,9(22),10,12(23),13,15,17,19-undecaene has a molecular weight of 396.49 g/mol, XLogP of 7.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(2,6-dimethylphenyl)-18,21-diazahexacyclo[10.9.2.03,8.09,22.016,23.017,21]tricosa-1,3,5,7,9(22),10,12(23),13,15,17,19-undecaene is sourced from PubChem (CID 140949366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).