3-(6,7-dichloro-4,10',10',12',20',22',22'-heptamethyl-1-methylidenespiro[2H-indene-3,16'-9-azaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)sulfanyl-N-methylprop-1-en-2-amine

C47H52Cl2N2S — CID 166082843

IUPAC3-(6,7-dichloro-4,10',10',12',20',22',22'-heptamethyl-1-methylidenespiro[2H-indene-3,16'-9-azaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)sulfanyl-N-methylprop-1-en-2-amine
SMILESC=C(CSc1c(C)c2c(c(Cl)c1Cl)C(=C)CC21c2cc3c4c(c2Cc2c1cc1c5c2CCCN5C(C)(C)C=C1C)CCCC4C(C)(C)C=C3C)NC
InChIInChI=1S/C47H52Cl2N2S/c1-24-20-45(6,7)35-15-11-13-29-33-17-34-30-14-12-16-51-43(30)32(25(2)21-46(51,8)9)19-37(34)47(36(33)18-31(24)39(29)35)22-26(3)38-40(47)28(5)44(42(49)41(38)48)52-23-27(4)50-10/h18-21,35,50H,3-4,11-17,22-23H2,1-2,5-10H3
InChIKeyLMAWNGVCVUILTL-UHFFFAOYSA-N
MW747.92 g/mol
LogP12.59
Rot. Bonds4

About 3-(6,7-dichloro-4,10',10',12',20',22',22'-heptamethyl-1-methylidenespiro[2H-indene-3,16'-9-azaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)sulfanyl-N-methylprop-1-en-2-amine

3-(6,7-dichloro-4,10',10',12',20',22',22'-heptamethyl-1-methylidenespiro[2H-indene-3,16'-9-azaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)sulfanyl-N-methylprop-1-en-2-amine (PubChem CID 166082843) has the molecular formula C47H52Cl2N2S and a molecular weight of 747.92 g/mol. Its IUPAC name is 3-(6,7-dichloro-4,10',10',12',20',22',22'-heptamethyl-1-methylidenespiro[2H-indene-3,16'-9-azaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)sulfanyl-N-methylprop-1-en-2-amine.

Molecular Properties

Compound Name3-(6,7-dichloro-4,10',10',12',20',22',22'-heptamethyl-1-methylidenespiro[2H-indene-3,16'-9-azaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)sulfanyl-N-methylprop-1-en-2-amine
PubChem CID166082843
Molecular FormulaC47H52Cl2N2S
Molecular Weight747.92 g/mol
Exact Mass746.32
IUPAC Name3-(6,7-dichloro-4,10',10',12',20',22',22'-heptamethyl-1-methylidenespiro[2H-indene-3,16'-9-azaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)sulfanyl-N-methylprop-1-en-2-amine
SMILESC=C(CSc1c(C)c2c(c(Cl)c1Cl)C(=C)CC21c2cc3c4c(c2Cc2c1cc1c5c2CCCN5C(C)(C)C=C1C)CCCC4C(C)(C)C=C3C)NC
InChIInChI=1S/C47H52Cl2N2S/c1-24-20-45(6,7)35-15-11-13-29-33-17-34-30-14-12-16-51-43(30)32(25(2)21-46(51,8)9)19-37(34)47(36(33)18-31(24)39(29)35)22-26(3)38-40(47)28(5)44(42(49)41(38)48)52-23-27(4)50-10/h18-21,35,50H,3-4,11-17,22-23H2,1-2,5-10H3
InChIKeyLMAWNGVCVUILTL-UHFFFAOYSA-N
XLogP12.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.92
LogP ≤ 512.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(6,7-dichloro-4,10',10',12',20',22',22'-heptamethyl-1-methylidenespiro[2H-indene-3,16'-9-azaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)sulfanyl-N-methylprop-1-en-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dichloro-4,10',10',12',20',22',22'-heptamethyl-1-methylidenespiro[2H-indene-3,16'-9-azaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)sulfanyl-N-methylprop-1-en-2-amine?
The IUPAC name of 3-(6,7-dichloro-4,10',10',12',20',22',22'-heptamethyl-1-methylidenespiro[2H-indene-3,16'-9-azaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)sulfanyl-N-methylprop-1-en-2-amine (CID 166082843) is 3-(6,7-dichloro-4,10',10',12',20',22',22'-heptamethyl-1-methylidenespiro[2H-indene-3,16'-9-azaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)sulfanyl-N-methylprop-1-en-2-amine.
What is the SMILES notation for 3-(6,7-dichloro-4,10',10',12',20',22',22'-heptamethyl-1-methylidenespiro[2H-indene-3,16'-9-azaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)sulfanyl-N-methylprop-1-en-2-amine?
The canonical SMILES for 3-(6,7-dichloro-4,10',10',12',20',22',22'-heptamethyl-1-methylidenespiro[2H-indene-3,16'-9-azaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)sulfanyl-N-methylprop-1-en-2-amine is C=C(CSc1c(C)c2c(c(Cl)c1Cl)C(=C)CC21c2cc3c4c(c2Cc2c1cc1c5c2CCCN5C(C)(C)C=C1C)CCCC4C(C)(C)C=C3C)NC.
What is the InChIKey of 3-(6,7-dichloro-4,10',10',12',20',22',22'-heptamethyl-1-methylidenespiro[2H-indene-3,16'-9-azaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)sulfanyl-N-methylprop-1-en-2-amine?
The InChIKey is LMAWNGVCVUILTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52Cl2N2S/c1-24-20-45(6,7)35-15-11-13-29-33-17-34-30-14-12-16-51-43(30)32(25(2)21-46(51,8)9)19-37(34)47(36(33)18-31(24)39(29)35)22-26(3)38-40(47)28(5)44(42(49)41(38)48)52-23-27(4)50-10/h18-21,35,50H,3-4,11-17,22-23H2,1-2,5-10H3.
What are the key properties of 3-(6,7-dichloro-4,10',10',12',20',22',22'-heptamethyl-1-methylidenespiro[2H-indene-3,16'-9-azaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)sulfanyl-N-methylprop-1-en-2-amine?
3-(6,7-dichloro-4,10',10',12',20',22',22'-heptamethyl-1-methylidenespiro[2H-indene-3,16'-9-azaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)sulfanyl-N-methylprop-1-en-2-amine has a molecular weight of 747.92 g/mol, XLogP of 12.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dichloro-4,10',10',12',20',22',22'-heptamethyl-1-methylidenespiro[2H-indene-3,16'-9-azaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)sulfanyl-N-methylprop-1-en-2-amine is sourced from PubChem (CID 166082843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).