8-(4-bromophenyl)-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C27H21BrN2 — CID 141487982

IUPAC8-(4-bromophenyl)-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCC1(C)c2ccccc2N2c3ccccc3N(c3ccc(Br)cc3)c3cccc1c32
InChIInChI=1S/C27H21BrN2/c1-27(2)20-8-3-4-10-22(20)30-24-12-6-5-11-23(24)29(19-16-14-18(28)15-17-19)25-13-7-9-21(27)26(25)30/h3-17H,1-2H3
InChIKeyBESFXGDYJRPDFK-UHFFFAOYSA-N
MW453.38 g/mol
LogP8.34
Rot. Bonds1

About 8-(4-bromophenyl)-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

8-(4-bromophenyl)-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 141487982) has the molecular formula C27H21BrN2 and a molecular weight of 453.38 g/mol. Its IUPAC name is 8-(4-bromophenyl)-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name8-(4-bromophenyl)-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
PubChem CID141487982
Molecular FormulaC27H21BrN2
Molecular Weight453.38 g/mol
Exact Mass452.09
IUPAC Name8-(4-bromophenyl)-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCC1(C)c2ccccc2N2c3ccccc3N(c3ccc(Br)cc3)c3cccc1c32
InChIInChI=1S/C27H21BrN2/c1-27(2)20-8-3-4-10-22(20)30-24-12-6-5-11-23(24)29(19-16-14-18(28)15-17-19)25-13-7-9-21(27)26(25)30/h3-17H,1-2H3
InChIKeyBESFXGDYJRPDFK-UHFFFAOYSA-N
XLogP8.34
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.38
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8-(4-bromophenyl)-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene with MolForge

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Related Compounds

14,14-dimethyl-8-phenyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 118443210
8-[8-(14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)dibenzothiophen-2-yl]-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 118443229
5,5,22,22,29,29-hexamethyl-16,35-diphenyl-1,9,16,35-tetrazaundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2(28),3,6,8(23),10,12,14,17,19,21(43),24,26,30(42),31,33,36,38,40-octadecaene
CID 58489868
8',8',22',22'-tetramethyl-8-phenylspiro[1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,14'-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene]
CID 153311854
10-[10-(9,9-dimethylacridin-10-yl)anthracen-9-yl]-9,9-dimethylacridine
CID 59399619
2-bromo-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylacridine
CID 172991970
bis(2-bromophenyl)-[4-(9,9-dimethylacridin-10-yl)phenyl]phosphane
CID 139317565
22,22-dimethyl-14-phenoxy-8-phenyl-1,8-diaza-14-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 170541005
10-(4-bromophenyl)-3,6-dichloro-9,9-dimethylacridine
CID 147186204
8,8,14-trimethyl-14-phenyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 12555375
10-[4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylacridine
CID 118528442
3-(9,9-dimethyl-10-phenylacridin-3-yl)-9,9-dimethyl-10-phenylacridine
CID 58489784

Frequently Asked Questions

What is the IUPAC name of 8-(4-bromophenyl)-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 8-(4-bromophenyl)-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 141487982) is 8-(4-bromophenyl)-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 8-(4-bromophenyl)-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 8-(4-bromophenyl)-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is CC1(C)c2ccccc2N2c3ccccc3N(c3ccc(Br)cc3)c3cccc1c32.
What is the InChIKey of 8-(4-bromophenyl)-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The InChIKey is BESFXGDYJRPDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrN2/c1-27(2)20-8-3-4-10-22(20)30-24-12-6-5-11-23(24)29(19-16-14-18(28)15-17-19)25-13-7-9-21(27)26(25)30/h3-17H,1-2H3.
What are the key properties of 8-(4-bromophenyl)-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
8-(4-bromophenyl)-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 453.38 g/mol, XLogP of 8.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromophenyl)-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 141487982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).