butane;1,2-dimethyl-3-(2-methylphenyl)benzene;ethane;3'-ethenyl-3-methyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene];6-methyl-1,2,11,12-tetrahydrotriphenylene;propane

C70H80 — CID 145204048

IUPACbutane;1,2-dimethyl-3-(2-methylphenyl)benzene;ethane;3'-ethenyl-3-methyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene];6-methyl-1,2,11,12-tetrahydrotriphenylene;propane
SMILESC=CC1=C(/C=C\C)C2(c3ccccc31)c1ccccc1-c1cc(C)ccc12.CC.CCC.CCCC.Cc1ccc2c3c(c4c(c2c1)C=CCC4)CCC=C3.Cc1ccccc1-c1cccc(C)c1C
InChIInChI=1S/C27H22.C19H18.C15H16.C4H10.C3H8.C2H6/c1-4-10-23-19(5-2)20-11-6-8-13-24(20)27(23)25-14-9-7-12-21(25)22-17-18(3)15-16-26(22)27;1-13-10-11-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)19(18)12-13;1-11-8-6-10-15(13(11)3)14-9-5-4-7-12(14)2;1-3-4-2;1-3-2;1-2/h4-17H,2H2,1,3H3;3,5,8-12H,2,4,6-7H2,1H3;4-10H,1-3H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3/b10-4-;;;;;
InChIKeyHHMSDOKXBJQMSN-GBNQCPOCSA-N
MW921.41 g/mol
LogP20.43
Rot. Bonds4

About butane;1,2-dimethyl-3-(2-methylphenyl)benzene;ethane;3'-ethenyl-3-methyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene];6-methyl-1,2,11,12-tetrahydrotriphenylene;propane

butane;1,2-dimethyl-3-(2-methylphenyl)benzene;ethane;3'-ethenyl-3-methyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene];6-methyl-1,2,11,12-tetrahydrotriphenylene;propane (PubChem CID 145204048) has the molecular formula C70H80 and a molecular weight of 921.41 g/mol. Its IUPAC name is butane;1,2-dimethyl-3-(2-methylphenyl)benzene;ethane;3'-ethenyl-3-methyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene];6-methyl-1,2,11,12-tetrahydrotriphenylene;propane.

Molecular Properties

Compound Namebutane;1,2-dimethyl-3-(2-methylphenyl)benzene;ethane;3'-ethenyl-3-methyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene];6-methyl-1,2,11,12-tetrahydrotriphenylene;propane
PubChem CID145204048
Molecular FormulaC70H80
Molecular Weight921.41 g/mol
Exact Mass920.63
IUPAC Namebutane;1,2-dimethyl-3-(2-methylphenyl)benzene;ethane;3'-ethenyl-3-methyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene];6-methyl-1,2,11,12-tetrahydrotriphenylene;propane
SMILESC=CC1=C(/C=C\C)C2(c3ccccc31)c1ccccc1-c1cc(C)ccc12.CC.CCC.CCCC.Cc1ccc2c3c(c4c(c2c1)C=CCC4)CCC=C3.Cc1ccccc1-c1cccc(C)c1C
InChIInChI=1S/C27H22.C19H18.C15H16.C4H10.C3H8.C2H6/c1-4-10-23-19(5-2)20-11-6-8-13-24(20)27(23)25-14-9-7-12-21(25)22-17-18(3)15-16-26(22)27;1-13-10-11-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)19(18)12-13;1-11-8-6-10-15(13(11)3)14-9-5-4-7-12(14)2;1-3-4-2;1-3-2;1-2/h4-17H,2H2,1,3H3;3,5,8-12H,2,4,6-7H2,1H3;4-10H,1-3H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3/b10-4-;;;;;
InChIKeyHHMSDOKXBJQMSN-GBNQCPOCSA-N
XLogP20.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.41
LogP ≤ 520.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze butane;1,2-dimethyl-3-(2-methylphenyl)benzene;ethane;3'-ethenyl-3-methyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene];6-methyl-1,2,11,12-tetrahydrotriphenylene;propane with MolForge

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Related Compounds

butane;3'-ethenyl-4-methyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene];1-(4-methylcyclohexa-2,4-dien-1-yl)naphthalene;6-methyl-1,2,11,12-tetrahydrotriphenylene
CID 145204019
3'-ethenyl-2-methyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene]
CID 144911605
2',3,3'-tris(ethenyl)-5-methyl-2-[(Z)-prop-1-enyl]-1,1'-spirobi[indene]
CID 145301502
3'-ethenyl-5-methyl-2'-[(Z)-prop-1-enyl]spiro[hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-25,1'-indene]
CID 145353205
3,3'-bis(ethenyl)-2,2'-bis[(Z)-prop-1-enyl]-1,1'-spirobi[indene]
CID 145204058
(2E,3Z)-3'-ethenyl-2-ethylidene-6'-methyl-2'-[(Z)-prop-1-enyl]-3-propylidene-1,1'-spirobi[indene]
CID 144569336
butane;cyclohexa-1,5-dien-1-ylbenzene;2-ethenyl-1-[2-methyl-4-(3-methylphenyl)phenyl]-1-(2-methylphenyl)-3-[(Z)-prop-1-enyl]indene;(Z)-1-(4-phenylphenyl)but-1-ene-1-thiol
CID 142469832
9-[4-[2,3-bis(ethenyl)-1-methylinden-1-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]-7,8-dihydronaphthalen-1-yl]-9-methylfluorene
CID 169131024
9-[4-[2,3-bis(ethenyl)-1-methylinden-1-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]-7,8-dihydronaphthalen-1-yl]-9-methylfluorene;methane
CID 169131023
ethane;(4-methylcyclohexa-2,4-dien-1-yl)benzene;2'-[4-(4-methylphenyl)phenyl]spiro[3,4-dihydrofluorene-9,9'-fluorene];6-methyl-1,2,11,12-tetrahydrotriphenylene;propane
CID 145204090
2',3'-bis(ethenyl)-2-methylspiro[fluorene-9,1'-indene];ethane;methane
CID 163299187
1,3-bis(3-methylphenyl)-6-[(E)-prop-1-enyl]pyrene;butane;ethane;1-methyl-2-(2-methylcyclohexa-1,5-dien-1-yl)benzene;1-methyl-2-(2-methylphenyl)benzene;propane
CID 143424070

Frequently Asked Questions

What is the IUPAC name of butane;1,2-dimethyl-3-(2-methylphenyl)benzene;ethane;3'-ethenyl-3-methyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene];6-methyl-1,2,11,12-tetrahydrotriphenylene;propane?
The IUPAC name of butane;1,2-dimethyl-3-(2-methylphenyl)benzene;ethane;3'-ethenyl-3-methyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene];6-methyl-1,2,11,12-tetrahydrotriphenylene;propane (CID 145204048) is butane;1,2-dimethyl-3-(2-methylphenyl)benzene;ethane;3'-ethenyl-3-methyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene];6-methyl-1,2,11,12-tetrahydrotriphenylene;propane.
What is the SMILES notation for butane;1,2-dimethyl-3-(2-methylphenyl)benzene;ethane;3'-ethenyl-3-methyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene];6-methyl-1,2,11,12-tetrahydrotriphenylene;propane?
The canonical SMILES for butane;1,2-dimethyl-3-(2-methylphenyl)benzene;ethane;3'-ethenyl-3-methyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene];6-methyl-1,2,11,12-tetrahydrotriphenylene;propane is C=CC1=C(/C=C\C)C2(c3ccccc31)c1ccccc1-c1cc(C)ccc12.CC.CCC.CCCC.Cc1ccc2c3c(c4c(c2c1)C=CCC4)CCC=C3.Cc1ccccc1-c1cccc(C)c1C.
What is the InChIKey of butane;1,2-dimethyl-3-(2-methylphenyl)benzene;ethane;3'-ethenyl-3-methyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene];6-methyl-1,2,11,12-tetrahydrotriphenylene;propane?
The InChIKey is HHMSDOKXBJQMSN-GBNQCPOCSA-N. The full InChI is InChI=1S/C27H22.C19H18.C15H16.C4H10.C3H8.C2H6/c1-4-10-23-19(5-2)20-11-6-8-13-24(20)27(23)25-14-9-7-12-21(25)22-17-18(3)15-16-26(22)27;1-13-10-11-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)19(18)12-13;1-11-8-6-10-15(13(11)3)14-9-5-4-7-12(14)2;1-3-4-2;1-3-2;1-2/h4-17H,2H2,1,3H3;3,5,8-12H,2,4,6-7H2,1H3;4-10H,1-3H3;3-4H2,1-2H3;3H2,1-2H3;1-2H3/b10-4-;;;;;.
What are the key properties of butane;1,2-dimethyl-3-(2-methylphenyl)benzene;ethane;3'-ethenyl-3-methyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene];6-methyl-1,2,11,12-tetrahydrotriphenylene;propane?
butane;1,2-dimethyl-3-(2-methylphenyl)benzene;ethane;3'-ethenyl-3-methyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene];6-methyl-1,2,11,12-tetrahydrotriphenylene;propane has a molecular weight of 921.41 g/mol, XLogP of 20.43, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1,2-dimethyl-3-(2-methylphenyl)benzene;ethane;3'-ethenyl-3-methyl-2'-[(Z)-prop-1-enyl]spiro[fluorene-9,1'-indene];6-methyl-1,2,11,12-tetrahydrotriphenylene;propane is sourced from PubChem (CID 145204048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).