3-[4-[(E)-but-2-en-2-yl]phenyl]-11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene

C31H27N — CID 144609127

IUPAC3-[4-[(E)-but-2-en-2-yl]phenyl]-11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
SMILESC/C=C(\C)c1ccc(-n2c3c(c4ccccc42)C(C)(C)c2ccc4ccccc4c2-3)cc1
InChIInChI=1S/C31H27N/c1-5-20(2)21-14-17-23(18-15-21)32-27-13-9-8-12-25(27)29-30(32)28-24-11-7-6-10-22(24)16-19-26(28)31(29,3)4/h5-19H,1-4H3/b20-5+
InChIKeyFKSZTUCZKVDPMH-DENHBWNVSA-N
MW413.56 g/mol
LogP8.51
Rot. Bonds2

About 3-[4-[(E)-but-2-en-2-yl]phenyl]-11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene

3-[4-[(E)-but-2-en-2-yl]phenyl]-11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene (PubChem CID 144609127) has the molecular formula C31H27N and a molecular weight of 413.56 g/mol. Its IUPAC name is 3-[4-[(E)-but-2-en-2-yl]phenyl]-11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene.

Molecular Properties

Compound Name3-[4-[(E)-but-2-en-2-yl]phenyl]-11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
PubChem CID144609127
Molecular FormulaC31H27N
Molecular Weight413.56 g/mol
Exact Mass413.21
IUPAC Name3-[4-[(E)-but-2-en-2-yl]phenyl]-11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
SMILESC/C=C(\C)c1ccc(-n2c3c(c4ccccc42)C(C)(C)c2ccc4ccccc4c2-3)cc1
InChIInChI=1S/C31H27N/c1-5-20(2)21-14-17-23(18-15-21)32-27-13-9-8-12-25(27)29-30(32)28-24-11-7-6-10-22(24)16-19-26(28)31(29,3)4/h5-19H,1-4H3/b20-5+
InChIKeyFKSZTUCZKVDPMH-DENHBWNVSA-N
XLogP8.51
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-[4-[(E)-but-2-en-2-yl]phenyl]-11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene with MolForge

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Related Compounds

4-[4-(11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-3-yl)phenyl]morpholine
CID 144609026
11,11-dimethyl-3-[4-(4-phenylquinazolin-2-yl)phenyl]-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
CID 160864403
3-(2,4-diphenylpyrimidin-5-yl)-11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
CID 144609327
3-[4-[(E)-but-2-en-2-yl]phenyl]-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
CID 144609035
12,12-dimethyl-15-(1-phenylbenzimidazol-2-yl)-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 122464575
10,10-dimethyl-5-(4-methylphenyl)indeno[1,2-b]indole
CID 144549130
14,14-dimethyl-9-(1-phenylbenzimidazol-2-yl)-9-azahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 122464578
13,15-di(carbazol-9-yl)-11,11-dimethyl-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 129129121
3-[9-(7,7-dimethylbenzo[c]fluoren-11-yl)carbazol-3-yl]-9-phenylcarbazole
CID 118487722
12,12-dimethyl-23-(1,3,5-triazin-2-yl)-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 122464207
3-[10-[3-(25,25-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]anthracen-9-yl]-9-phenylcarbazole
CID 121430566
12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethene
CID 91481070

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-but-2-en-2-yl]phenyl]-11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene?
The IUPAC name of 3-[4-[(E)-but-2-en-2-yl]phenyl]-11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene (CID 144609127) is 3-[4-[(E)-but-2-en-2-yl]phenyl]-11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene.
What is the SMILES notation for 3-[4-[(E)-but-2-en-2-yl]phenyl]-11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene?
The canonical SMILES for 3-[4-[(E)-but-2-en-2-yl]phenyl]-11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene is C/C=C(\C)c1ccc(-n2c3c(c4ccccc42)C(C)(C)c2ccc4ccccc4c2-3)cc1.
What is the InChIKey of 3-[4-[(E)-but-2-en-2-yl]phenyl]-11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene?
The InChIKey is FKSZTUCZKVDPMH-DENHBWNVSA-N. The full InChI is InChI=1S/C31H27N/c1-5-20(2)21-14-17-23(18-15-21)32-27-13-9-8-12-25(27)29-30(32)28-24-11-7-6-10-22(24)16-19-26(28)31(29,3)4/h5-19H,1-4H3/b20-5+.
What are the key properties of 3-[4-[(E)-but-2-en-2-yl]phenyl]-11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene?
3-[4-[(E)-but-2-en-2-yl]phenyl]-11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene has a molecular weight of 413.56 g/mol, XLogP of 8.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-but-2-en-2-yl]phenyl]-11,11-dimethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene is sourced from PubChem (CID 144609127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).