N-[6-bromo-1,2-bis(ethenyl)-3,3-dimethylinden-4-yl]-2-ethenyl-N-phenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-amine;ethane

C38H42BrNO — CID 145129718

IUPACN-[6-bromo-1,2-bis(ethenyl)-3,3-dimethylinden-4-yl]-2-ethenyl-N-phenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-amine;ethane
SMILESC=CC1=C(C=C)C(C)(C)c2c1cc(Br)cc2N(c1ccccc1)c1cccc2c(/C=C\C)c(C=C)oc12.CC.CC
InChIInChI=1S/C34H30BrNO.2C2H6/c1-7-15-25-26-18-14-19-29(33(26)37-31(25)10-4)36(23-16-12-11-13-17-23)30-21-22(35)20-27-24(8-2)28(9-3)34(5,6)32(27)30;2*1-2/h7-21H,2-4H2,1,5-6H3;2*1-2H3/b15-7-;;
InChIKeyRDOHSGAUOCPCNG-XRXZUQKVSA-N
MW608.66 g/mol
LogP12.81
Rot. Bonds7

About N-[6-bromo-1,2-bis(ethenyl)-3,3-dimethylinden-4-yl]-2-ethenyl-N-phenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-amine;ethane

N-[6-bromo-1,2-bis(ethenyl)-3,3-dimethylinden-4-yl]-2-ethenyl-N-phenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-amine;ethane (PubChem CID 145129718) has the molecular formula C38H42BrNO and a molecular weight of 608.66 g/mol. Its IUPAC name is N-[6-bromo-1,2-bis(ethenyl)-3,3-dimethylinden-4-yl]-2-ethenyl-N-phenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-amine;ethane.

Molecular Properties

Compound NameN-[6-bromo-1,2-bis(ethenyl)-3,3-dimethylinden-4-yl]-2-ethenyl-N-phenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-amine;ethane
PubChem CID145129718
Molecular FormulaC38H42BrNO
Molecular Weight608.66 g/mol
Exact Mass607.24
IUPAC NameN-[6-bromo-1,2-bis(ethenyl)-3,3-dimethylinden-4-yl]-2-ethenyl-N-phenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-amine;ethane
SMILESC=CC1=C(C=C)C(C)(C)c2c1cc(Br)cc2N(c1ccccc1)c1cccc2c(/C=C\C)c(C=C)oc12.CC.CC
InChIInChI=1S/C34H30BrNO.2C2H6/c1-7-15-25-26-18-14-19-29(33(26)37-31(25)10-4)36(23-16-12-11-13-17-23)30-21-22(35)20-27-24(8-2)28(9-3)34(5,6)32(27)30;2*1-2/h7-21H,2-4H2,1,5-6H3;2*1-2H3/b15-7-;;
InChIKeyRDOHSGAUOCPCNG-XRXZUQKVSA-N
XLogP12.81
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.66
LogP ≤ 512.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-[6-bromo-1,2-bis(ethenyl)-3,3-dimethylinden-4-yl]-2-ethenyl-N-phenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-amine;ethane with MolForge

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Related Compounds

9-N-dibenzofuran-4-yl-24-N-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-9-N,24-N-bis(3-methylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine
CID 166957480
N-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-5-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 166906795
N-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]-7,7-dimethyl-N-(4-phenylphenyl)fluoreno[5,6-b][1]benzofuran-9-amine
CID 144907086
ethane;3-ethenyl-1,1-dimethyl-2-[(Z)-prop-1-enyl]indeno[5,4-b][1]benzofuran
CID 142288841
1,4-dibromo-2-ethenyl-3-prop-1-enylnaphthalene
CID 123587907
N-(4-dibenzofuran-4-ylphenyl)-N-[3-ethenyl-1,1-dimethyl-2-[(Z)-prop-1-enyl]inden-4-yl]-9,9'-spirobi[fluorene]-2-amine
CID 167119017
N-(9,9-diphenylfluoren-2-yl)-N-[1-ethenyl-3,3-diphenyl-2-[(Z)-prop-1-enyl]inden-5-yl]-5-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 155423957
2-ethenyl-5-propan-2-yl-3-[(Z)-prop-1-enyl]-1-benzofuran;9-methyl-N-(4-methylphenyl)-N-naphthalen-1-yl-7,7-diphenylbenzo[c]fluoren-5-amine;toluene
CID 144614123
N-(4-dibenzofuran-4-ylphenyl)-N-[2-ethenyl-1,1-dimethyl-3-[(Z)-prop-1-enyl]inden-4-yl]-8-(9-phenylcarbazol-2-yl)dibenzofuran-1-amine
CID 166997237
11,11-dimethyl-2-N,8-N-diphenyl-2-N,8-N-bis(6-phenyldibenzofuran-4-yl)benzo[b]fluorene-2,8-diamine
CID 90139814
N,N-diphenyldibenzofuran-4-amine;ethane
CID 158587957
10-N-[3-ethenyl-1,1-dimethyl-2-[(Z)-prop-1-enyl]inden-5-yl]-6-N,6-N-diphenyl-10-N-[4-(4-phenylphenyl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene-6,10-diamine
CID 170058716

Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-1,2-bis(ethenyl)-3,3-dimethylinden-4-yl]-2-ethenyl-N-phenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-amine;ethane?
The IUPAC name of N-[6-bromo-1,2-bis(ethenyl)-3,3-dimethylinden-4-yl]-2-ethenyl-N-phenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-amine;ethane (CID 145129718) is N-[6-bromo-1,2-bis(ethenyl)-3,3-dimethylinden-4-yl]-2-ethenyl-N-phenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-amine;ethane.
What is the SMILES notation for N-[6-bromo-1,2-bis(ethenyl)-3,3-dimethylinden-4-yl]-2-ethenyl-N-phenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-amine;ethane?
The canonical SMILES for N-[6-bromo-1,2-bis(ethenyl)-3,3-dimethylinden-4-yl]-2-ethenyl-N-phenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-amine;ethane is C=CC1=C(C=C)C(C)(C)c2c1cc(Br)cc2N(c1ccccc1)c1cccc2c(/C=C\C)c(C=C)oc12.CC.CC.
What is the InChIKey of N-[6-bromo-1,2-bis(ethenyl)-3,3-dimethylinden-4-yl]-2-ethenyl-N-phenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-amine;ethane?
The InChIKey is RDOHSGAUOCPCNG-XRXZUQKVSA-N. The full InChI is InChI=1S/C34H30BrNO.2C2H6/c1-7-15-25-26-18-14-19-29(33(26)37-31(25)10-4)36(23-16-12-11-13-17-23)30-21-22(35)20-27-24(8-2)28(9-3)34(5,6)32(27)30;2*1-2/h7-21H,2-4H2,1,5-6H3;2*1-2H3/b15-7-;;.
What are the key properties of N-[6-bromo-1,2-bis(ethenyl)-3,3-dimethylinden-4-yl]-2-ethenyl-N-phenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-amine;ethane?
N-[6-bromo-1,2-bis(ethenyl)-3,3-dimethylinden-4-yl]-2-ethenyl-N-phenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-amine;ethane has a molecular weight of 608.66 g/mol, XLogP of 12.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-1,2-bis(ethenyl)-3,3-dimethylinden-4-yl]-2-ethenyl-N-phenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-amine;ethane is sourced from PubChem (CID 145129718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).