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

C77H80 — CID 145204090

IUPACethane;(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
SMILESCC.CC.CC1=CCC(c2ccccc2)C=C1.CCC.Cc1ccc(-c2ccc(-c3ccc4c(c3)C3(C5=C(CCC=C5)c5ccccc53)c3ccccc3-4)cc2)cc1.Cc1ccc2c3c(c4c(c2c1)C=CCC4)CCC=C3
InChIInChI=1S/C38H28.C19H18.C13H14.C3H8.2C2H6/c1-25-14-16-26(17-15-25)27-18-20-28(21-19-27)29-22-23-33-32-10-4-7-13-36(32)38(37(33)24-29)34-11-5-2-8-30(34)31-9-3-6-12-35(31)38;1-13-10-11-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)19(18)12-13;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-3-2;2*1-2/h2,4-8,10-24H,3,9H2,1H3;3,5,8-12H,2,4,6-7H2,1H3;2-9,13H,10H2,1H3;3H2,1-2H3;2*1-2H3
InChIKeyRZLQXGKQXVSVFQ-UHFFFAOYSA-N
MW1005.49 g/mol
LogP21.97
Rot. Bonds3

About 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

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 (PubChem CID 145204090) has the molecular formula C77H80 and a molecular weight of 1005.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;(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
PubChem CID145204090
Molecular FormulaC77H80
Molecular Weight1005.49 g/mol
Exact Mass1004.63
IUPAC Nameethane;(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
SMILESCC.CC.CC1=CCC(c2ccccc2)C=C1.CCC.Cc1ccc(-c2ccc(-c3ccc4c(c3)C3(C5=C(CCC=C5)c5ccccc53)c3ccccc3-4)cc2)cc1.Cc1ccc2c3c(c4c(c2c1)C=CCC4)CCC=C3
InChIInChI=1S/C38H28.C19H18.C13H14.C3H8.2C2H6/c1-25-14-16-26(17-15-25)27-18-20-28(21-19-27)29-22-23-33-32-10-4-7-13-36(32)38(37(33)24-29)34-11-5-2-8-30(34)31-9-3-6-12-35(31)38;1-13-10-11-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)19(18)12-13;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-3-2;2*1-2/h2,4-8,10-24H,3,9H2,1H3;3,5,8-12H,2,4,6-7H2,1H3;2-9,13H,10H2,1H3;3H2,1-2H3;2*1-2H3
InChIKeyRZLQXGKQXVSVFQ-UHFFFAOYSA-N
XLogP21.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.49
LogP ≤ 521.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 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 with MolForge

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Related Compounds

2'-(4-methylphenyl)spiro[1,2,5,6-tetrahydrofluorene-9,9'-fluorene]
CID 142508879
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
9,9-dimethyl-10-naphthalen-1-yl-2-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylacridine
CID 90087290
N-phenyl-N-[4-[4-(N-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylanilino)phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 143240280
3'-methylspiro[3,4-dihydrobenzo[b]fluorene-11,11'-benzo[a]fluorene]
CID 163841303
N-phenyl-N-[4-[6-[4-(N-spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-ylanilino)phenyl]-9H-carbazol-3-yl]phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 89069320
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
7-[phenyl(spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl)phosphoryl]spiro[3,4-dihydrofluorene-9,9'-fluorene]
CID 129311396
1-methyl-4-phenylbenzene;2-methyl-9,9'-spirobi[fluorene];6,9,9-trimethyl-1,2-dihydrofluorene
CID 178165621
[7'-(9,9'-spirobi[fluorene]-2-carbonyl)spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
CID 88890935
4-[3-[difluoro-(3-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylphenyl)methyl]phenyl]-1-methyl-2,6-diphenyl-2H-1,3,5-triazine
CID 135247209
ethane;20'-[3-[10-(1-ethenyl-3,3-dimethyl-2-propylinden-5-yl)anthracen-9-yl]phenyl]spiro[3,4-dihydrofluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,8,10,12,15(24),16,18(23),19,21-undecaene]
CID 145353190

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.CC1=CCC(c2ccccc2)C=C1.CCC.Cc1ccc(-c2ccc(-c3ccc4c(c3)C3(C5=C(CCC=C5)c5ccccc53)c3ccccc3-4)cc2)cc1.Cc1ccc2c3c(c4c(c2c1)C=CCC4)CCC=C3.
What is the InChIKey of 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?
The InChIKey is RZLQXGKQXVSVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28.C19H18.C13H14.C3H8.2C2H6/c1-25-14-16-26(17-15-25)27-18-20-28(21-19-27)29-22-23-33-32-10-4-7-13-36(32)38(37(33)24-29)34-11-5-2-8-30(34)31-9-3-6-12-35(31)38;1-13-10-11-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)19(18)12-13;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-3-2;2*1-2/h2,4-8,10-24H,3,9H2,1H3;3,5,8-12H,2,4,6-7H2,1H3;2-9,13H,10H2,1H3;3H2,1-2H3;2*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1005.49 g/mol, XLogP of 21.97, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145204090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).