ethane;(8Z)-2'-methylspiro[7,10-dihydrocycloocta[a]indene-11,10'-7H-benzo[a]azulene]

C31H30 — CID 144876245

IUPACethane;(8Z)-2'-methylspiro[7,10-dihydrocycloocta[a]indene-11,10'-7H-benzo[a]azulene]
SMILESCC.Cc1ccc2c(c1)C1(C3=C2C=CCC=C3)C2=C(C=CC/C=C\C2)c2ccccc21
InChIInChI=1S/C29H24.C2H6/c1-20-17-18-24-23-12-6-4-8-15-26(23)29(28(24)19-20)25-14-7-3-2-5-11-21(25)22-13-9-10-16-27(22)29;1-2/h3,5-13,15-19H,2,4,14H2,1H3;1-2H3/b7-3-,11-5?;
InChIKeyOSIOQMFSGMLIEE-GBTKXOAMSA-N
MW402.58 g/mol
LogP8.26
Rot. Bonds

About ethane;(8Z)-2'-methylspiro[7,10-dihydrocycloocta[a]indene-11,10'-7H-benzo[a]azulene]

ethane;(8Z)-2'-methylspiro[7,10-dihydrocycloocta[a]indene-11,10'-7H-benzo[a]azulene] (PubChem CID 144876245) has the molecular formula C31H30 and a molecular weight of 402.58 g/mol. Its IUPAC name is ethane;(8Z)-2'-methylspiro[7,10-dihydrocycloocta[a]indene-11,10'-7H-benzo[a]azulene].

Molecular Properties

Compound Nameethane;(8Z)-2'-methylspiro[7,10-dihydrocycloocta[a]indene-11,10'-7H-benzo[a]azulene]
PubChem CID144876245
Molecular FormulaC31H30
Molecular Weight402.58 g/mol
Exact Mass402.23
IUPAC Nameethane;(8Z)-2'-methylspiro[7,10-dihydrocycloocta[a]indene-11,10'-7H-benzo[a]azulene]
SMILESCC.Cc1ccc2c(c1)C1(C3=C2C=CCC=C3)C2=C(C=CC/C=C\C2)c2ccccc21
InChIInChI=1S/C29H24.C2H6/c1-20-17-18-24-23-12-6-4-8-15-26(23)29(28(24)19-20)25-14-7-3-2-5-11-21(25)22-13-9-10-16-27(22)29;1-2/h3,5-13,15-19H,2,4,14H2,1H3;1-2H3/b7-3-,11-5?;
InChIKeyOSIOQMFSGMLIEE-GBTKXOAMSA-N
XLogP8.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze ethane;(8Z)-2'-methylspiro[7,10-dihydrocycloocta[a]indene-11,10'-7H-benzo[a]azulene] with MolForge

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Related Compounds

ethane;10,10'-spirobi[7H-benzo[a]azulene]
CID 168937553
4-N-(6-methylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]-2'-yl)-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 145464393
spiro[3H-cyclopenta[a]indene-4,9'-fluorene]
CID 58879546
2',7'-ditert-butylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]
CID 156896533
CID 145464381
CID 145464381
2,2',7'-trimethyl-9,9'-spirobi[fluorene]
CID 20807057
1-N-(7'-methyl-9,9'-spirobi[fluorene]-2'-yl)-4-N-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylbenzene-1,4-diamine oxide
CID 163766448
10-(4-methylphenyl)-10-phenyl-9H-benzo[a]azulene
CID 142527160
2'-(4-methylphenyl)spiro[1,2,5,6-tetrahydrofluorene-9,9'-fluorene]
CID 142508879
3'-bromo-6'-methylspiro[1,2-dihydrofluorene-9,9'-fluorene]
CID 123378700
2,6-dimethyl-9,9'-spirobi[fluorene];3,3'-dimethyl-9,9'-spirobi[fluorene];ethane
CID 159071810
CID 58607554
CID 58607554

Frequently Asked Questions

What is the IUPAC name of ethane;(8Z)-2'-methylspiro[7,10-dihydrocycloocta[a]indene-11,10'-7H-benzo[a]azulene]?
The IUPAC name of ethane;(8Z)-2'-methylspiro[7,10-dihydrocycloocta[a]indene-11,10'-7H-benzo[a]azulene] (CID 144876245) is ethane;(8Z)-2'-methylspiro[7,10-dihydrocycloocta[a]indene-11,10'-7H-benzo[a]azulene].
What is the SMILES notation for ethane;(8Z)-2'-methylspiro[7,10-dihydrocycloocta[a]indene-11,10'-7H-benzo[a]azulene]?
The canonical SMILES for ethane;(8Z)-2'-methylspiro[7,10-dihydrocycloocta[a]indene-11,10'-7H-benzo[a]azulene] is CC.Cc1ccc2c(c1)C1(C3=C2C=CCC=C3)C2=C(C=CC/C=C\C2)c2ccccc21.
What is the InChIKey of ethane;(8Z)-2'-methylspiro[7,10-dihydrocycloocta[a]indene-11,10'-7H-benzo[a]azulene]?
The InChIKey is OSIOQMFSGMLIEE-GBTKXOAMSA-N. The full InChI is InChI=1S/C29H24.C2H6/c1-20-17-18-24-23-12-6-4-8-15-26(23)29(28(24)19-20)25-14-7-3-2-5-11-21(25)22-13-9-10-16-27(22)29;1-2/h3,5-13,15-19H,2,4,14H2,1H3;1-2H3/b7-3-,11-5?;.
What are the key properties of ethane;(8Z)-2'-methylspiro[7,10-dihydrocycloocta[a]indene-11,10'-7H-benzo[a]azulene]?
ethane;(8Z)-2'-methylspiro[7,10-dihydrocycloocta[a]indene-11,10'-7H-benzo[a]azulene] has a molecular weight of 402.58 g/mol, XLogP of 8.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(8Z)-2'-methylspiro[7,10-dihydrocycloocta[a]indene-11,10'-7H-benzo[a]azulene] is sourced from PubChem (CID 144876245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).