16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene

C31H22 — CID 59742000

IUPAC16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene
SMILESCC1(C)c2ccc3cc4ccccc4cc3c2-c2c1ccc1cc3ccccc3cc21
InChIInChI=1S/C31H22/c1-31(2)27-13-11-23-15-19-7-3-5-9-21(19)17-25(23)29(27)30-26-18-22-10-6-4-8-20(22)16-24(26)12-14-28(30)31/h3-18H,1-2H3
InChIKeyOCJRYRHEVIKPRX-UHFFFAOYSA-N
MW394.52 g/mol
LogP8.61
Rot. Bonds

About 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene

16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene (PubChem CID 59742000) has the molecular formula C31H22 and a molecular weight of 394.52 g/mol. Its IUPAC name is 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene.

Molecular Properties

Compound Name16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene
PubChem CID59742000
Molecular FormulaC31H22
Molecular Weight394.52 g/mol
Exact Mass394.17
IUPAC Name16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene
SMILESCC1(C)c2ccc3cc4ccccc4cc3c2-c2c1ccc1cc3ccccc3cc21
InChIInChI=1S/C31H22/c1-31(2)27-13-11-23-15-19-7-3-5-9-21(19)17-25(23)29(27)30-26-18-22-10-6-4-8-20(22)16-24(26)12-14-28(30)31/h3-18H,1-2H3
InChIKeyOCJRYRHEVIKPRX-UHFFFAOYSA-N
XLogP8.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene with MolForge

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Related Compounds

15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane
CID 91010195
16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.021,26]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20(29),21,23,25,27-tetradecaene;ethane
CID 91396085
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
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
16,16,30,30-tetramethyloctacyclo[15.15.0.02,15.05,14.07,12.019,31.020,29.021,26]dotriaconta-1(32),2(15),3,5,7,9,11,13,17,19(31),20(29),21,23,25,27-pentadecaene
CID 58261394
11,11-dimethylbenzo[b]fluorene;7,7-dimethylbenzo[c]fluorene;9,9-dimethylfluorene;16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene;8,8-dimethylindeno[1,2-a]anthracene;12,12-dimethylpentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;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;12,12-dimethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;14',14'-dimethylspiro[fluorene-9,6'-tetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene]
CID 159114610
25,25-dimethylhexacyclo[12.11.0.03,12.04,9.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 59742057
16,16-dimethylheptacyclo[15.12.0.02,15.03,12.04,9.018,27.020,25]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18,20,22,24,26,28-tetradecaene;ethane;propane
CID 91395473
(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)boronic acid
CID 58151580
N,N-bis(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-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-decaen-9-amine
CID 130290230
15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.018,23]pentacosa-1(14),2,4,6,8,10,12,16,18,20,22,24-dodecaene;15,15-dimethylhexacyclo[12.11.0.02,11.05,10.016,25.018,23]pentacosa-1(14),2(11),3,5,7,9,12,16,18,20,22,24-dodecaene;25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25,25-dimethylhexacyclo[12.11.0.02,11.04,9.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;25,25-dimethylhexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene;ethane
CID 158558061
9-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12-dimethyl-15-naphthalen-1-ylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58479641

Frequently Asked Questions

What is the IUPAC name of 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene?
The IUPAC name of 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene (CID 59742000) is 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene.
What is the SMILES notation for 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene?
The canonical SMILES for 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene is CC1(C)c2ccc3cc4ccccc4cc3c2-c2c1ccc1cc3ccccc3cc21.
What is the InChIKey of 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene?
The InChIKey is OCJRYRHEVIKPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22/c1-31(2)27-13-11-23-15-19-7-3-5-9-21(19)17-25(23)29(27)30-26-18-22-10-6-4-8-20(22)16-24(26)12-14-28(30)31/h3-18H,1-2H3.
What are the key properties of 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene?
16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene has a molecular weight of 394.52 g/mol, XLogP of 8.61, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 16,16-dimethylheptacyclo[15.12.0.02,15.03,12.05,10.020,29.022,27]nonacosa-1(17),2(15),3,5,7,9,11,13,18,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 59742000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).