17-ethenyl-6,8,14,14,18-pentamethyl-22-azahexacyclo[11.11.1.02,11.05,10.015,20.021,25]pentacosa-1,3,5,7,9,11,13(25),15(20),16,18,21,23-dodecaene

C31H27N — CID 176880935

IUPAC17-ethenyl-6,8,14,14,18-pentamethyl-22-azahexacyclo[11.11.1.02,11.05,10.015,20.021,25]pentacosa-1,3,5,7,9,11,13(25),15(20),16,18,21,23-dodecaene
SMILESC=Cc1cc2c(cc1C)-c1nccc3c1c(cc1c4cc(C)cc(C)c4ccc31)C2(C)C
InChIInChI=1S/C31H27N/c1-7-20-15-27-26(14-18(20)3)30-29-23(10-11-32-30)22-9-8-21-19(4)12-17(2)13-24(21)25(22)16-28(29)31(27,5)6/h7-16H,1H2,2-6H3
InChIKeyJBTZCSQIKJZZMP-UHFFFAOYSA-N
MW413.56 g/mol
LogP8.42
Rot. Bonds1

About 17-ethenyl-6,8,14,14,18-pentamethyl-22-azahexacyclo[11.11.1.02,11.05,10.015,20.021,25]pentacosa-1,3,5,7,9,11,13(25),15(20),16,18,21,23-dodecaene

17-ethenyl-6,8,14,14,18-pentamethyl-22-azahexacyclo[11.11.1.02,11.05,10.015,20.021,25]pentacosa-1,3,5,7,9,11,13(25),15(20),16,18,21,23-dodecaene (PubChem CID 176880935) has the molecular formula C31H27N and a molecular weight of 413.56 g/mol. Its IUPAC name is 17-ethenyl-6,8,14,14,18-pentamethyl-22-azahexacyclo[11.11.1.02,11.05,10.015,20.021,25]pentacosa-1,3,5,7,9,11,13(25),15(20),16,18,21,23-dodecaene.

Molecular Properties

Compound Name17-ethenyl-6,8,14,14,18-pentamethyl-22-azahexacyclo[11.11.1.02,11.05,10.015,20.021,25]pentacosa-1,3,5,7,9,11,13(25),15(20),16,18,21,23-dodecaene
PubChem CID176880935
Molecular FormulaC31H27N
Molecular Weight413.56 g/mol
Exact Mass413.21
IUPAC Name17-ethenyl-6,8,14,14,18-pentamethyl-22-azahexacyclo[11.11.1.02,11.05,10.015,20.021,25]pentacosa-1,3,5,7,9,11,13(25),15(20),16,18,21,23-dodecaene
SMILESC=Cc1cc2c(cc1C)-c1nccc3c1c(cc1c4cc(C)cc(C)c4ccc31)C2(C)C
InChIInChI=1S/C31H27N/c1-7-20-15-27-26(14-18(20)3)30-29-23(10-11-32-30)22-9-8-21-19(4)12-17(2)13-24(21)25(22)16-28(29)31(27,5)6/h7-16H,1H2,2-6H3
InChIKeyJBTZCSQIKJZZMP-UHFFFAOYSA-N
XLogP8.42
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 17-ethenyl-6,8,14,14,18-pentamethyl-22-azahexacyclo[11.11.1.02,11.05,10.015,20.021,25]pentacosa-1,3,5,7,9,11,13(25),15(20),16,18,21,23-dodecaene with MolForge

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Related Compounds

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CID 176880757
28,28-dimethyl-6-(2-methylpropyl)-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
CID 176880749
4,6,20,20-tetramethyl-5,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene
CID 165170266
12,12,15-trimethyl-7,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 164748235
ethane;3,5,7,7,9-pentamethylbenzo[a]phenalene
CID 90801139
12,12,15-trimethyl-8,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 164748285
15-(2,2-dimethylpropyl)-6,8,12,12-tetramethyl-5,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
CID 164749276
4-(9,9-dimethylfluoren-2-yl)-7,21-dimethylhexacyclo[11.10.1.02,11.05,10.014,19.020,24]tetracosa-1,3,5(10),6,8,11,13(24),14,16,18,20,22-dodecaene
CID 59330336
CID 165170229
CID 165170229
4-(3,5-dimethylphenyl)-7-methyl-9-(trifluoromethyl)benzo[f]isoquinoline
CID 154589558
CID 165170297
CID 165170297
11,11-dimethyl-1-(3-methylphenyl)-9-(trifluoromethyl)fluoreno[2,1-f]isoquinoline
CID 171734659

Frequently Asked Questions

What is the IUPAC name of 17-ethenyl-6,8,14,14,18-pentamethyl-22-azahexacyclo[11.11.1.02,11.05,10.015,20.021,25]pentacosa-1,3,5,7,9,11,13(25),15(20),16,18,21,23-dodecaene?
The IUPAC name of 17-ethenyl-6,8,14,14,18-pentamethyl-22-azahexacyclo[11.11.1.02,11.05,10.015,20.021,25]pentacosa-1,3,5,7,9,11,13(25),15(20),16,18,21,23-dodecaene (CID 176880935) is 17-ethenyl-6,8,14,14,18-pentamethyl-22-azahexacyclo[11.11.1.02,11.05,10.015,20.021,25]pentacosa-1,3,5,7,9,11,13(25),15(20),16,18,21,23-dodecaene.
What is the SMILES notation for 17-ethenyl-6,8,14,14,18-pentamethyl-22-azahexacyclo[11.11.1.02,11.05,10.015,20.021,25]pentacosa-1,3,5,7,9,11,13(25),15(20),16,18,21,23-dodecaene?
The canonical SMILES for 17-ethenyl-6,8,14,14,18-pentamethyl-22-azahexacyclo[11.11.1.02,11.05,10.015,20.021,25]pentacosa-1,3,5,7,9,11,13(25),15(20),16,18,21,23-dodecaene is C=Cc1cc2c(cc1C)-c1nccc3c1c(cc1c4cc(C)cc(C)c4ccc31)C2(C)C.
What is the InChIKey of 17-ethenyl-6,8,14,14,18-pentamethyl-22-azahexacyclo[11.11.1.02,11.05,10.015,20.021,25]pentacosa-1,3,5,7,9,11,13(25),15(20),16,18,21,23-dodecaene?
The InChIKey is JBTZCSQIKJZZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N/c1-7-20-15-27-26(14-18(20)3)30-29-23(10-11-32-30)22-9-8-21-19(4)12-17(2)13-24(21)25(22)16-28(29)31(27,5)6/h7-16H,1H2,2-6H3.
What are the key properties of 17-ethenyl-6,8,14,14,18-pentamethyl-22-azahexacyclo[11.11.1.02,11.05,10.015,20.021,25]pentacosa-1,3,5,7,9,11,13(25),15(20),16,18,21,23-dodecaene?
17-ethenyl-6,8,14,14,18-pentamethyl-22-azahexacyclo[11.11.1.02,11.05,10.015,20.021,25]pentacosa-1,3,5,7,9,11,13(25),15(20),16,18,21,23-dodecaene has a molecular weight of 413.56 g/mol, XLogP of 8.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-ethenyl-6,8,14,14,18-pentamethyl-22-azahexacyclo[11.11.1.02,11.05,10.015,20.021,25]pentacosa-1,3,5,7,9,11,13(25),15(20),16,18,21,23-dodecaene is sourced from PubChem (CID 176880935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).