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

C45H40N4S — CID 144661702

IUPACbuta-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
SMILESC=CC.C=CC=C.CC.c1ccc(-n2ccc3cc4c(cc32)c2cc3c(cc2n4-c2cccc(-c4cccnc4)n2)sc2ccccc23)cc1
InChIInChI=1S/C36H22N4S.C4H6.C3H6.C2H6/c1-2-9-25(10-3-1)39-17-15-23-18-32-28(20-31(23)39)27-19-29-26-11-4-5-13-34(26)41-35(29)21-33(27)40(32)36-14-6-12-30(38-36)24-8-7-16-37-22-24;1-3-4-2;1-3-2;1-2/h1-22H;3-4H,1-2H2;3H,1H2,2H3;1-2H3
InChIKeyYRLHBJQXFHAYFG-UHFFFAOYSA-N
MW668.91 g/mol
LogP13.13
Rot. Bonds4

About 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

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 (PubChem CID 144661702) has the molecular formula C45H40N4S and a molecular weight of 668.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebuta-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
PubChem CID144661702
Molecular FormulaC45H40N4S
Molecular Weight668.91 g/mol
Exact Mass668.30
IUPAC Namebuta-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
SMILESC=CC.C=CC=C.CC.c1ccc(-n2ccc3cc4c(cc32)c2cc3c(cc2n4-c2cccc(-c4cccnc4)n2)sc2ccccc23)cc1
InChIInChI=1S/C36H22N4S.C4H6.C3H6.C2H6/c1-2-9-25(10-3-1)39-17-15-23-18-32-28(20-31(23)39)27-19-29-26-11-4-5-13-34(26)41-35(29)21-33(27)40(32)36-14-6-12-30(38-36)24-8-7-16-37-22-24;1-3-4-2;1-3-2;1-2/h1-22H;3-4H,1-2H2;3H,1H2,2H3;1-2H3
InChIKeyYRLHBJQXFHAYFG-UHFFFAOYSA-N
XLogP13.13
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.91
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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
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
(12E)-11-methylidene-12-prop-2-enylidene-16-(6-pyridin-3-yl-2-pyridinyl)-2,16-diazahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(13),3,5,7,9,14,17,19,21,23-decaene
CID 144705408
3-phenyl-9-(2-phenylpyrimidin-5-yl)pyrrolo[3,2-b]carbazole;3-phenyl-9-(4-pyridin-2-ylphenyl)pyrrolo[3,2-b]carbazole;3-phenyl-9-(6-pyridin-3-yl-2-pyridinyl)pyrrolo[3,2-b]carbazole;3-phenyl-9-(2-pyridin-3-ylpyrimidin-4-yl)pyrrolo[3,2-b]carbazole
CID 159630059
14,18-diphenyl-3-(6-pyridin-3-yl-2-pyridinyl)-3,14,18-triazahexacyclo[11.10.0.02,10.04,9.015,23.017,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,19,21-decaene
CID 90267193
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
16-phenyl-10-(4-pyridin-3-yl-2-pyridinyl)-10,16-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaene
CID 90223541
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
2-(9-phenylcarbazol-3-yl)-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-3-yl]-1,3,4-thiadiazole
CID 122593968
9-(6-dibenzothiophen-2-yl-2-pyridinyl)-3,6-diphenylcarbazole
CID 132552465
11-(6-carbazol-9-yl-2-pyridinyl)-5-phenylindolo[3,2-b]carbazole;5-(3-dibenzothiophen-2-ylphenyl)-11-(6-phenyl-2-pyridinyl)indolo[3,2-b]carbazole;5-phenyl-11-[6-(9-phenylcarbazol-3-yl)-2-pyridinyl]indolo[3,2-b]carbazole
CID 160662637

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC.C=CC=C.CC.c1ccc(-n2ccc3cc4c(cc32)c2cc3c(cc2n4-c2cccc(-c4cccnc4)n2)sc2ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is YRLHBJQXFHAYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N4S.C4H6.C3H6.C2H6/c1-2-9-25(10-3-1)39-17-15-23-18-32-28(20-31(23)39)27-19-29-26-11-4-5-13-34(26)41-35(29)21-33(27)40(32)36-14-6-12-30(38-36)24-8-7-16-37-22-24;1-3-4-2;1-3-2;1-2/h1-22H;3-4H,1-2H2;3H,1H2,2H3;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 668.91 g/mol, XLogP of 13.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144661702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).