(Z)-but-2-ene;11-dibenzothiophen-2-yl-11,19-diazaoctacyclo[17.10.1.02,18.03,15.04,12.05,10.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),5,7,9,13,16,20,22,24,26(30),27-tetradecaene

C44H30N2S — CID 142324670

IUPAC(Z)-but-2-ene;11-dibenzothiophen-2-yl-11,19-diazaoctacyclo[17.10.1.02,18.03,15.04,12.05,10.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),5,7,9,13,16,20,22,24,26(30),27-tetradecaene
SMILESC/C=C\C.c1ccc2c(c1)sc1ccc(-n3c4ccccc4c4c5c(ccc43)ccc3c5c4cccc5c6ccccc6n3c54)cc12
InChIInChI=1S/C40H22N2S.C4H8/c1-4-13-31-25(8-1)27-11-7-12-29-39-34(42(31)40(27)29)20-17-23-16-19-33-38(37(23)39)28-10-2-5-14-32(28)41(33)24-18-21-36-30(22-24)26-9-3-6-15-35(26)43-36;1-3-4-2/h1-22H;3-4H,1-2H3/b;4-3-
InChIKeySVZAKZJXVSQJGA-QGAMPUOQSA-N
MW618.81 g/mol
LogP13.04
Rot. Bonds1

About (Z)-but-2-ene;11-dibenzothiophen-2-yl-11,19-diazaoctacyclo[17.10.1.02,18.03,15.04,12.05,10.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),5,7,9,13,16,20,22,24,26(30),27-tetradecaene

(Z)-but-2-ene;11-dibenzothiophen-2-yl-11,19-diazaoctacyclo[17.10.1.02,18.03,15.04,12.05,10.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),5,7,9,13,16,20,22,24,26(30),27-tetradecaene (PubChem CID 142324670) has the molecular formula C44H30N2S and a molecular weight of 618.81 g/mol. Its IUPAC name is (Z)-but-2-ene;11-dibenzothiophen-2-yl-11,19-diazaoctacyclo[17.10.1.02,18.03,15.04,12.05,10.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),5,7,9,13,16,20,22,24,26(30),27-tetradecaene.

Molecular Properties

Compound Name(Z)-but-2-ene;11-dibenzothiophen-2-yl-11,19-diazaoctacyclo[17.10.1.02,18.03,15.04,12.05,10.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),5,7,9,13,16,20,22,24,26(30),27-tetradecaene
PubChem CID142324670
Molecular FormulaC44H30N2S
Molecular Weight618.81 g/mol
Exact Mass618.21
IUPAC Name(Z)-but-2-ene;11-dibenzothiophen-2-yl-11,19-diazaoctacyclo[17.10.1.02,18.03,15.04,12.05,10.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),5,7,9,13,16,20,22,24,26(30),27-tetradecaene
SMILESC/C=C\C.c1ccc2c(c1)sc1ccc(-n3c4ccccc4c4c5c(ccc43)ccc3c5c4cccc5c6ccccc6n3c54)cc12
InChIInChI=1S/C40H22N2S.C4H8/c1-4-13-31-25(8-1)27-11-7-12-29-39-34(42(31)40(27)29)20-17-23-16-19-33-38(37(23)39)28-10-2-5-14-32(28)41(33)24-18-21-36-30(22-24)26-9-3-6-15-35(26)43-36;1-3-4-2/h1-22H;3-4H,1-2H3/b;4-3-
InChIKeySVZAKZJXVSQJGA-QGAMPUOQSA-N
XLogP13.04
TPSA9.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.81
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-but-2-ene;11-dibenzothiophen-2-yl-11,19-diazaoctacyclo[17.10.1.02,18.03,15.04,12.05,10.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),5,7,9,13,16,20,22,24,26(30),27-tetradecaene with MolForge

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Related Compounds

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10-[4-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 121323825
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5-phenyl-12-[8-(5-phenylindolo[3,2-c]carbazol-12-yl)dibenzothiophen-2-yl]indolo[3,2-c]carbazole
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12-dibenzothiophen-2-yl-5-[3-(3-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 171414705
9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazole
CID 59348313
CID 144619443
CID 144619443
4-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-phenylcarbazole
CID 121244792
[9-(9-dibenzothiophen-2-ylcarbazol-3-yl)carbazol-4-yl]-triphenylsilane
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18-carbazol-9-yl-14-naphthalen-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 122593667
10-phenyl-28-thia-1,10-diazanonacyclo[17.13.1.02,14.03,11.04,9.015,33.020,32.021,29.022,27]tritriaconta-2(14),3(11),4,6,8,12,15(33),16,18,20(32),21(29),22,24,26,30-pentadecaene
CID 171084621

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;11-dibenzothiophen-2-yl-11,19-diazaoctacyclo[17.10.1.02,18.03,15.04,12.05,10.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),5,7,9,13,16,20,22,24,26(30),27-tetradecaene?
The IUPAC name of (Z)-but-2-ene;11-dibenzothiophen-2-yl-11,19-diazaoctacyclo[17.10.1.02,18.03,15.04,12.05,10.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),5,7,9,13,16,20,22,24,26(30),27-tetradecaene (CID 142324670) is (Z)-but-2-ene;11-dibenzothiophen-2-yl-11,19-diazaoctacyclo[17.10.1.02,18.03,15.04,12.05,10.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),5,7,9,13,16,20,22,24,26(30),27-tetradecaene.
What is the SMILES notation for (Z)-but-2-ene;11-dibenzothiophen-2-yl-11,19-diazaoctacyclo[17.10.1.02,18.03,15.04,12.05,10.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),5,7,9,13,16,20,22,24,26(30),27-tetradecaene?
The canonical SMILES for (Z)-but-2-ene;11-dibenzothiophen-2-yl-11,19-diazaoctacyclo[17.10.1.02,18.03,15.04,12.05,10.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),5,7,9,13,16,20,22,24,26(30),27-tetradecaene is C/C=C\C.c1ccc2c(c1)sc1ccc(-n3c4ccccc4c4c5c(ccc43)ccc3c5c4cccc5c6ccccc6n3c54)cc12.
What is the InChIKey of (Z)-but-2-ene;11-dibenzothiophen-2-yl-11,19-diazaoctacyclo[17.10.1.02,18.03,15.04,12.05,10.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),5,7,9,13,16,20,22,24,26(30),27-tetradecaene?
The InChIKey is SVZAKZJXVSQJGA-QGAMPUOQSA-N. The full InChI is InChI=1S/C40H22N2S.C4H8/c1-4-13-31-25(8-1)27-11-7-12-29-39-34(42(31)40(27)29)20-17-23-16-19-33-38(37(23)39)28-10-2-5-14-32(28)41(33)24-18-21-36-30(22-24)26-9-3-6-15-35(26)43-36;1-3-4-2/h1-22H;3-4H,1-2H3/b;4-3-.
What are the key properties of (Z)-but-2-ene;11-dibenzothiophen-2-yl-11,19-diazaoctacyclo[17.10.1.02,18.03,15.04,12.05,10.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),5,7,9,13,16,20,22,24,26(30),27-tetradecaene?
(Z)-but-2-ene;11-dibenzothiophen-2-yl-11,19-diazaoctacyclo[17.10.1.02,18.03,15.04,12.05,10.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),5,7,9,13,16,20,22,24,26(30),27-tetradecaene has a molecular weight of 618.81 g/mol, XLogP of 13.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;11-dibenzothiophen-2-yl-11,19-diazaoctacyclo[17.10.1.02,18.03,15.04,12.05,10.020,25.026,30]triaconta-1(29),2(18),3(15),4(12),5,7,9,13,16,20,22,24,26(30),27-tetradecaene is sourced from PubChem (CID 142324670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).