(Z)-but-2-ene;14-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-20-phenyl-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene;ethane

C57H51N3S — CID 144661712

IUPAC(Z)-but-2-ene;14-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-20-phenyl-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene;ethane
SMILESC/C=C\C.CC.CC.c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5cc6ccn(-c7ccccc7)c6cc5c5cc6c(cc54)sc4ccccc46)c3)c2)cc1
InChIInChI=1S/C49H31N3S.C4H8.2C2H6/c1-4-13-32(14-5-1)36-26-43(33-15-6-2-7-16-33)50-44(27-36)34-17-12-20-38(25-34)52-46-28-35-23-24-51(37-18-8-3-9-19-37)45(35)30-41(46)40-29-42-39-21-10-11-22-48(39)53-49(42)31-47(40)52;1-3-4-2;2*1-2/h1-31H;3-4H,1-2H3;2*1-2H3/b;4-3-;;
InChIKeyMYOXBDXJAGKXRN-MECAPONASA-N
MW810.12 g/mol
LogP17.13
Rot. Bonds5

About (Z)-but-2-ene;14-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-20-phenyl-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene;ethane

(Z)-but-2-ene;14-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-20-phenyl-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene;ethane (PubChem CID 144661712) has the molecular formula C57H51N3S and a molecular weight of 810.12 g/mol. Its IUPAC name is (Z)-but-2-ene;14-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-20-phenyl-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene;ethane.

Molecular Properties

Compound Name(Z)-but-2-ene;14-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-20-phenyl-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene;ethane
PubChem CID144661712
Molecular FormulaC57H51N3S
Molecular Weight810.12 g/mol
Exact Mass809.38
IUPAC Name(Z)-but-2-ene;14-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-20-phenyl-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene;ethane
SMILESC/C=C\C.CC.CC.c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5cc6ccn(-c7ccccc7)c6cc5c5cc6c(cc54)sc4ccccc46)c3)c2)cc1
InChIInChI=1S/C49H31N3S.C4H8.2C2H6/c1-4-13-32(14-5-1)36-26-43(33-15-6-2-7-16-33)50-44(27-36)34-17-12-20-38(25-34)52-46-28-35-23-24-51(37-18-8-3-9-19-37)45(35)30-41(46)40-29-42-39-21-10-11-22-48(39)53-49(42)31-47(40)52;1-3-4-2;2*1-2/h1-31H;3-4H,1-2H3;2*1-2H3/b;4-3-;;
InChIKeyMYOXBDXJAGKXRN-MECAPONASA-N
XLogP17.13
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.12
LogP ≤ 517.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-but-2-ene;14-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-20-phenyl-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene;ethane with MolForge

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Related Compounds

18-phenyl-14-(3-pyridin-2-ylphenyl)-10-thia-14,18-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,19,21-decaene
CID 90267158
23-(4-methylphenyl)-17-phenyl-10-thia-17,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4,6,8,11,14(22),15,18,20-decaene
CID 90267227
buta-1,3-diene;ethane;20-phenyl-14-(6-pyridin-3-yl-2-pyridinyl)-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene;prop-1-ene
CID 144661702
20-phenyl-14-(6-pyridin-3-yl-2-pyridinyl)-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene
CID 90267109
11-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 118502936
9-[3-[4-(4,6-diphenyl-2-pyridinyl)quinazolin-2-yl]phenyl]-3-phenylpyrrolo[3,2-b]carbazole
CID 90062811
7-[3-[6-[3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-2-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 126630806
11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 171053255
17-phenyl-23-(3-pyridin-2-ylphenyl)-3-thia-17,23-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,18,20-decaene
CID 90267191
7-[3-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193329
14-(4,6-diphenyl-2-pyridinyl)-20-[(3E,5Z)-hepta-3,5-dien-3-yl]-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene
CID 144661705
7-[3-[3-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193311

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;14-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-20-phenyl-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene;ethane?
The IUPAC name of (Z)-but-2-ene;14-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-20-phenyl-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene;ethane (CID 144661712) is (Z)-but-2-ene;14-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-20-phenyl-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene;ethane.
What is the SMILES notation for (Z)-but-2-ene;14-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-20-phenyl-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene;ethane?
The canonical SMILES for (Z)-but-2-ene;14-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-20-phenyl-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene;ethane is C/C=C\C.CC.CC.c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5cc6ccn(-c7ccccc7)c6cc5c5cc6c(cc54)sc4ccccc46)c3)c2)cc1.
What is the InChIKey of (Z)-but-2-ene;14-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-20-phenyl-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene;ethane?
The InChIKey is MYOXBDXJAGKXRN-MECAPONASA-N. The full InChI is InChI=1S/C49H31N3S.C4H8.2C2H6/c1-4-13-32(14-5-1)36-26-43(33-15-6-2-7-16-33)50-44(27-36)34-17-12-20-38(25-34)52-46-28-35-23-24-51(37-18-8-3-9-19-37)45(35)30-41(46)40-29-42-39-21-10-11-22-48(39)53-49(42)31-47(40)52;1-3-4-2;2*1-2/h1-31H;3-4H,1-2H3;2*1-2H3/b;4-3-;;.
What are the key properties of (Z)-but-2-ene;14-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-20-phenyl-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene;ethane?
(Z)-but-2-ene;14-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-20-phenyl-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene;ethane has a molecular weight of 810.12 g/mol, XLogP of 17.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;14-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-20-phenyl-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene;ethane is sourced from PubChem (CID 144661712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).