11,11-dimethyl-7-triphenylen-2-yl-8-oxa-6-azapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),13,15,17,19-octaene;ethane

C40H33NO — CID 145340920

IUPAC11,11-dimethyl-7-triphenylen-2-yl-8-oxa-6-azapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),13,15,17,19-octaene;ethane
SMILESCC.CC1(C)c2ccc3ccccc3c2-c2ccc3c(c21)OC(c1ccc2c4ccccc4c4ccccc4c2c1)N3
InChIInChI=1S/C38H27NO.C2H6/c1-38(2)32-19-16-22-9-3-4-10-24(22)34(32)30-18-20-33-36(35(30)38)40-37(39-33)23-15-17-29-27-13-6-5-11-25(27)26-12-7-8-14-28(26)31(29)21-23;1-2/h3-21,37,39H,1-2H3;1-2H3
InChIKeyPQCWTZKVRGXKIJ-UHFFFAOYSA-N
MW543.71 g/mol
LogP11.14
Rot. Bonds1

About 11,11-dimethyl-7-triphenylen-2-yl-8-oxa-6-azapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),13,15,17,19-octaene;ethane

11,11-dimethyl-7-triphenylen-2-yl-8-oxa-6-azapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),13,15,17,19-octaene;ethane (PubChem CID 145340920) has the molecular formula C40H33NO and a molecular weight of 543.71 g/mol. Its IUPAC name is 11,11-dimethyl-7-triphenylen-2-yl-8-oxa-6-azapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),13,15,17,19-octaene;ethane.

Molecular Properties

Compound Name11,11-dimethyl-7-triphenylen-2-yl-8-oxa-6-azapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),13,15,17,19-octaene;ethane
PubChem CID145340920
Molecular FormulaC40H33NO
Molecular Weight543.71 g/mol
Exact Mass543.26
IUPAC Name11,11-dimethyl-7-triphenylen-2-yl-8-oxa-6-azapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),13,15,17,19-octaene;ethane
SMILESCC.CC1(C)c2ccc3ccccc3c2-c2ccc3c(c21)OC(c1ccc2c4ccccc4c4ccccc4c2c1)N3
InChIInChI=1S/C38H27NO.C2H6/c1-38(2)32-19-16-22-9-3-4-10-24(22)34(32)30-18-20-33-36(35(30)38)40-37(39-33)23-15-17-29-27-13-6-5-11-25(27)26-12-7-8-14-28(26)31(29)21-23;1-2/h3-21,37,39H,1-2H3;1-2H3
InChIKeyPQCWTZKVRGXKIJ-UHFFFAOYSA-N
XLogP11.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 511.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11,11-dimethyl-7-triphenylen-2-yl-8-oxa-6-azapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),13,15,17,19-octaene;ethane with MolForge

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Related Compounds

25,25-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;ethane
CID 90810570
25,25-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(24),16,18,20,22-dodecaene;ethane;propane
CID 90957624
16,16,19,19-tetramethylnonacyclo[18.16.0.02,18.05,17.06,15.07,12.021,34.022,27.028,33]hexatriaconta-1(20),2(18),3,5(17),6(15),7,9,11,13,21(34),22,24,26,28,30,32,35-heptadecaene
CID 140777470
15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.017,22]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane
CID 91017254
N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-17-amine
CID 130289772
15-methylhexacyclo[12.11.0.02,11.05,10.016,25.017,22]pentacosa-1(14),2(11),3,5,7,9,12,16(25),17,19,21,23-dodecaen-15-ol
CID 143060369
7,7-dimethylbenzo[c]fluorene;ethane
CID 90712910
7,7-dimethyl-8-(10-naphthalen-2-ylanthracen-9-yl)benzo[c]fluorene
CID 140724269
10-(4,6-diphenyl-1,3,5-triazinan-2-yl)-2-phenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole
CID 129095246
7,7-dimethyl-8-[4-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]phenyl]benzo[c]fluorene
CID 140724149
7,7-dimethylbenzo[g]fluoren-9-amine
CID 90277897
7-[2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-2-phenyl-2,3-dihydro-1,3-benzoxazole
CID 174333284

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-7-triphenylen-2-yl-8-oxa-6-azapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),13,15,17,19-octaene;ethane?
The IUPAC name of 11,11-dimethyl-7-triphenylen-2-yl-8-oxa-6-azapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),13,15,17,19-octaene;ethane (CID 145340920) is 11,11-dimethyl-7-triphenylen-2-yl-8-oxa-6-azapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),13,15,17,19-octaene;ethane.
What is the SMILES notation for 11,11-dimethyl-7-triphenylen-2-yl-8-oxa-6-azapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),13,15,17,19-octaene;ethane?
The canonical SMILES for 11,11-dimethyl-7-triphenylen-2-yl-8-oxa-6-azapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),13,15,17,19-octaene;ethane is CC.CC1(C)c2ccc3ccccc3c2-c2ccc3c(c21)OC(c1ccc2c4ccccc4c4ccccc4c2c1)N3.
What is the InChIKey of 11,11-dimethyl-7-triphenylen-2-yl-8-oxa-6-azapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),13,15,17,19-octaene;ethane?
The InChIKey is PQCWTZKVRGXKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27NO.C2H6/c1-38(2)32-19-16-22-9-3-4-10-24(22)34(32)30-18-20-33-36(35(30)38)40-37(39-33)23-15-17-29-27-13-6-5-11-25(27)26-12-7-8-14-28(26)31(29)21-23;1-2/h3-21,37,39H,1-2H3;1-2H3.
What are the key properties of 11,11-dimethyl-7-triphenylen-2-yl-8-oxa-6-azapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),13,15,17,19-octaene;ethane?
11,11-dimethyl-7-triphenylen-2-yl-8-oxa-6-azapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),13,15,17,19-octaene;ethane has a molecular weight of 543.71 g/mol, XLogP of 11.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-7-triphenylen-2-yl-8-oxa-6-azapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),13,15,17,19-octaene;ethane is sourced from PubChem (CID 145340920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).