ethane;(E,Z)-N'-methylidene-1,3-diphenyl-N-(13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,15,18(27),19,21,23,25-dodecaen-28-ylmethyl)prop-2-ene-1,3-diimine

C45H37N3S — CID 145407624

IUPACethane;(E,Z)-N'-methylidene-1,3-diphenyl-N-(13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,15,18(27),19,21,23,25-dodecaen-28-ylmethyl)prop-2-ene-1,3-diimine
SMILESC=N/C(=C\C(=N/Cn1c2ccc3ccccc3c2c2ccc3sc4c(c3c21)-c1ccccc1CC4)c1ccccc1)c1ccccc1.CC
InChIInChI=1S/C43H31N3S.C2H6/c1-44-35(30-14-4-2-5-15-30)26-36(31-16-6-3-7-17-31)45-27-46-37-23-20-28-12-8-10-18-32(28)40(37)34-22-25-39-42(43(34)46)41-33-19-11-9-13-29(33)21-24-38(41)47-39;1-2/h2-20,22-23,25-26H,1,21,24,27H2;1-2H3/b35-26-,45-36+;
InChIKeyNSKLWPJANMYABI-DIRVWLOUSA-N
MW651.88 g/mol
LogP12.14
Rot. Bonds6

About ethane;(E,Z)-N'-methylidene-1,3-diphenyl-N-(13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,15,18(27),19,21,23,25-dodecaen-28-ylmethyl)prop-2-ene-1,3-diimine

ethane;(E,Z)-N'-methylidene-1,3-diphenyl-N-(13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,15,18(27),19,21,23,25-dodecaen-28-ylmethyl)prop-2-ene-1,3-diimine (PubChem CID 145407624) has the molecular formula C45H37N3S and a molecular weight of 651.88 g/mol. Its IUPAC name is ethane;(E,Z)-N'-methylidene-1,3-diphenyl-N-(13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,15,18(27),19,21,23,25-dodecaen-28-ylmethyl)prop-2-ene-1,3-diimine.

Molecular Properties

Compound Nameethane;(E,Z)-N'-methylidene-1,3-diphenyl-N-(13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,15,18(27),19,21,23,25-dodecaen-28-ylmethyl)prop-2-ene-1,3-diimine
PubChem CID145407624
Molecular FormulaC45H37N3S
Molecular Weight651.88 g/mol
Exact Mass651.27
IUPAC Nameethane;(E,Z)-N'-methylidene-1,3-diphenyl-N-(13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,15,18(27),19,21,23,25-dodecaen-28-ylmethyl)prop-2-ene-1,3-diimine
SMILESC=N/C(=C\C(=N/Cn1c2ccc3ccccc3c2c2ccc3sc4c(c3c21)-c1ccccc1CC4)c1ccccc1)c1ccccc1.CC
InChIInChI=1S/C43H31N3S.C2H6/c1-44-35(30-14-4-2-5-15-30)26-36(31-16-6-3-7-17-31)45-27-46-37-23-20-28-12-8-10-18-32(28)40(37)34-22-25-39-42(43(34)46)41-33-19-11-9-13-29(33)21-24-38(41)47-39;1-2/h2-20,22-23,25-26H,1,21,24,27H2;1-2H3/b35-26-,45-36+;
InChIKeyNSKLWPJANMYABI-DIRVWLOUSA-N
XLogP12.14
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.88
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethane;(E,Z)-N'-methylidene-1,3-diphenyl-N-(13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,15,18(27),19,21,23,25-dodecaen-28-ylmethyl)prop-2-ene-1,3-diimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(E,Z)-N'-methylidene-1,3-diphenyl-N-(13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,15,18(27),19,21,23,25-dodecaen-28-ylmethyl)prop-2-ene-1,3-diimine?
The IUPAC name of ethane;(E,Z)-N'-methylidene-1,3-diphenyl-N-(13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,15,18(27),19,21,23,25-dodecaen-28-ylmethyl)prop-2-ene-1,3-diimine (CID 145407624) is ethane;(E,Z)-N'-methylidene-1,3-diphenyl-N-(13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,15,18(27),19,21,23,25-dodecaen-28-ylmethyl)prop-2-ene-1,3-diimine.
What is the SMILES notation for ethane;(E,Z)-N'-methylidene-1,3-diphenyl-N-(13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,15,18(27),19,21,23,25-dodecaen-28-ylmethyl)prop-2-ene-1,3-diimine?
The canonical SMILES for ethane;(E,Z)-N'-methylidene-1,3-diphenyl-N-(13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,15,18(27),19,21,23,25-dodecaen-28-ylmethyl)prop-2-ene-1,3-diimine is C=N/C(=C\C(=N/Cn1c2ccc3ccccc3c2c2ccc3sc4c(c3c21)-c1ccccc1CC4)c1ccccc1)c1ccccc1.CC.
What is the InChIKey of ethane;(E,Z)-N'-methylidene-1,3-diphenyl-N-(13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,15,18(27),19,21,23,25-dodecaen-28-ylmethyl)prop-2-ene-1,3-diimine?
The InChIKey is NSKLWPJANMYABI-DIRVWLOUSA-N. The full InChI is InChI=1S/C43H31N3S.C2H6/c1-44-35(30-14-4-2-5-15-30)26-36(31-16-6-3-7-17-31)45-27-46-37-23-20-28-12-8-10-18-32(28)40(37)34-22-25-39-42(43(34)46)41-33-19-11-9-13-29(33)21-24-38(41)47-39;1-2/h2-20,22-23,25-26H,1,21,24,27H2;1-2H3/b35-26-,45-36+;.
What are the key properties of ethane;(E,Z)-N'-methylidene-1,3-diphenyl-N-(13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,15,18(27),19,21,23,25-dodecaen-28-ylmethyl)prop-2-ene-1,3-diimine?
ethane;(E,Z)-N'-methylidene-1,3-diphenyl-N-(13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,15,18(27),19,21,23,25-dodecaen-28-ylmethyl)prop-2-ene-1,3-diimine has a molecular weight of 651.88 g/mol, XLogP of 12.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E,Z)-N'-methylidene-1,3-diphenyl-N-(13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,15,18(27),19,21,23,25-dodecaen-28-ylmethyl)prop-2-ene-1,3-diimine is sourced from PubChem (CID 145407624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).