(Z)-3-[5-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;N,N,9,9-tetrabutyl-7-[4-[(Z)-2-isocyanoprop-1-enyl]phenyl]fluoren-2-amine

C76H96N4O2S — CID 158749313

IUPAC(Z)-3-[5-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;N,N,9,9-tetrabutyl-7-[4-[(Z)-2-isocyanoprop-1-enyl]phenyl]fluoren-2-amine
SMILES[C-]#[N+]/C(=C\c1ccc(-c2ccc3c(c2)C(CCCC)(CCCC)c2cc(N(CCCC)CCCC)ccc2-3)s1)C(=O)O.[C-]#[N+]/C(C)=C\c1ccc(-c2ccc3c(c2)C(CCCC)(CCCC)c2cc(N(CCCC)CCCC)ccc2-3)cc1
InChIInChI=1S/C39H50N2.C37H46N2O2S/c1-7-11-23-39(24-12-8-2)37-28-33(32-17-15-31(16-18-32)27-30(5)40-6)19-21-35(37)36-22-20-34(29-38(36)39)41(25-13-9-3)26-14-10-4;1-6-10-20-37(21-11-7-2)32-24-27(35-19-16-29(42-35)26-34(38-5)36(40)41)14-17-30(32)31-18-15-28(25-33(31)37)39(22-12-8-3)23-13-9-4/h15-22,27-29H,7-14,23-26H2,1-5H3;14-19,24-26H,6-13,20-23H2,1-4H3,(H,40,41)/b30-27-;34-26-
InChIKeyINGSSPDPINAQIE-AMGFWMRPSA-N
MW1129.70 g/mol
LogP22.50
Rot. Bonds31

About (Z)-3-[5-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;N,N,9,9-tetrabutyl-7-[4-[(Z)-2-isocyanoprop-1-enyl]phenyl]fluoren-2-amine

(Z)-3-[5-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;N,N,9,9-tetrabutyl-7-[4-[(Z)-2-isocyanoprop-1-enyl]phenyl]fluoren-2-amine (PubChem CID 158749313) has the molecular formula C76H96N4O2S and a molecular weight of 1129.70 g/mol. Its IUPAC name is (Z)-3-[5-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;N,N,9,9-tetrabutyl-7-[4-[(Z)-2-isocyanoprop-1-enyl]phenyl]fluoren-2-amine.

Molecular Properties

Compound Name(Z)-3-[5-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;N,N,9,9-tetrabutyl-7-[4-[(Z)-2-isocyanoprop-1-enyl]phenyl]fluoren-2-amine
PubChem CID158749313
Molecular FormulaC76H96N4O2S
Molecular Weight1129.70 g/mol
Exact Mass1128.73
IUPAC Name(Z)-3-[5-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;N,N,9,9-tetrabutyl-7-[4-[(Z)-2-isocyanoprop-1-enyl]phenyl]fluoren-2-amine
SMILES[C-]#[N+]/C(=C\c1ccc(-c2ccc3c(c2)C(CCCC)(CCCC)c2cc(N(CCCC)CCCC)ccc2-3)s1)C(=O)O.[C-]#[N+]/C(C)=C\c1ccc(-c2ccc3c(c2)C(CCCC)(CCCC)c2cc(N(CCCC)CCCC)ccc2-3)cc1
InChIInChI=1S/C39H50N2.C37H46N2O2S/c1-7-11-23-39(24-12-8-2)37-28-33(32-17-15-31(16-18-32)27-30(5)40-6)19-21-35(37)36-22-20-34(29-38(36)39)41(25-13-9-3)26-14-10-4;1-6-10-20-37(21-11-7-2)32-24-27(35-19-16-29(42-35)26-34(38-5)36(40)41)14-17-30(32)31-18-15-28(25-33(31)37)39(22-12-8-3)23-13-9-4/h15-22,27-29H,7-14,23-26H2,1-5H3;14-19,24-26H,6-13,20-23H2,1-4H3,(H,40,41)/b30-27-;34-26-
InChIKeyINGSSPDPINAQIE-AMGFWMRPSA-N
XLogP22.50
TPSA52.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.70
LogP ≤ 522.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[5-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;N,N,9,9-tetrabutyl-7-[4-[(Z)-2-isocyanoprop-1-enyl]phenyl]fluoren-2-amine with MolForge

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Related Compounds

(Z)-3-[4-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]phenyl]-2-isocyanoprop-2-enoic acid
CID 58239561
3-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 76608055
2-[[5-[5-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 102033930
(Z)-2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid
CID 70975593
2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid
CID 70975594
5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde
CID 90059203
(Z)-2-isocyano-3-[5-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 59685468
5-[5-[2-[6-(dibutylamino)anthracen-2-yl]ethenyl]thiophen-2-yl]-2-isocyanopenta-2,4-dienoic acid
CID 76563703
(Z)-3-[5-[5-[5-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-4-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 118082052
5-[7-(5-carboxythiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carboxylic acid
CID 101211871
N,N-dibenzyl-9,9-didodecyl-7-(5-methylthiophen-2-yl)fluoren-2-amine
CID 118066966
(Z)-2-isocyano-3-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)-N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenyl]prop-2-enoic acid
CID 58660323

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;N,N,9,9-tetrabutyl-7-[4-[(Z)-2-isocyanoprop-1-enyl]phenyl]fluoren-2-amine?
The IUPAC name of (Z)-3-[5-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;N,N,9,9-tetrabutyl-7-[4-[(Z)-2-isocyanoprop-1-enyl]phenyl]fluoren-2-amine (CID 158749313) is (Z)-3-[5-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;N,N,9,9-tetrabutyl-7-[4-[(Z)-2-isocyanoprop-1-enyl]phenyl]fluoren-2-amine.
What is the SMILES notation for (Z)-3-[5-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;N,N,9,9-tetrabutyl-7-[4-[(Z)-2-isocyanoprop-1-enyl]phenyl]fluoren-2-amine?
The canonical SMILES for (Z)-3-[5-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;N,N,9,9-tetrabutyl-7-[4-[(Z)-2-isocyanoprop-1-enyl]phenyl]fluoren-2-amine is [C-]#[N+]/C(=C\c1ccc(-c2ccc3c(c2)C(CCCC)(CCCC)c2cc(N(CCCC)CCCC)ccc2-3)s1)C(=O)O.[C-]#[N+]/C(C)=C\c1ccc(-c2ccc3c(c2)C(CCCC)(CCCC)c2cc(N(CCCC)CCCC)ccc2-3)cc1.
What is the InChIKey of (Z)-3-[5-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;N,N,9,9-tetrabutyl-7-[4-[(Z)-2-isocyanoprop-1-enyl]phenyl]fluoren-2-amine?
The InChIKey is INGSSPDPINAQIE-AMGFWMRPSA-N. The full InChI is InChI=1S/C39H50N2.C37H46N2O2S/c1-7-11-23-39(24-12-8-2)37-28-33(32-17-15-31(16-18-32)27-30(5)40-6)19-21-35(37)36-22-20-34(29-38(36)39)41(25-13-9-3)26-14-10-4;1-6-10-20-37(21-11-7-2)32-24-27(35-19-16-29(42-35)26-34(38-5)36(40)41)14-17-30(32)31-18-15-28(25-33(31)37)39(22-12-8-3)23-13-9-4/h15-22,27-29H,7-14,23-26H2,1-5H3;14-19,24-26H,6-13,20-23H2,1-4H3,(H,40,41)/b30-27-;34-26-.
What are the key properties of (Z)-3-[5-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;N,N,9,9-tetrabutyl-7-[4-[(Z)-2-isocyanoprop-1-enyl]phenyl]fluoren-2-amine?
(Z)-3-[5-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;N,N,9,9-tetrabutyl-7-[4-[(Z)-2-isocyanoprop-1-enyl]phenyl]fluoren-2-amine has a molecular weight of 1129.70 g/mol, XLogP of 22.50, 31 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;N,N,9,9-tetrabutyl-7-[4-[(Z)-2-isocyanoprop-1-enyl]phenyl]fluoren-2-amine is sourced from PubChem (CID 158749313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).