21-[5-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]cyclohexa-1,5-dien-1-yl]-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11-pentaene

C42H41NO2S — CID 163943742

IUPAC21-[5-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]cyclohexa-1,5-dien-1-yl]-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11-pentaene
SMILESC=C/C=C\C(=C)C1=CC(N2c3cc4c(cc3OC3CCCCC32)OC2C=CC=CC42)=CC(Cc2sc3ccccc3c2/C=C\C)C1
InChIInChI=1S/C42H41NO2S/c1-4-6-14-27(3)29-21-28(23-42-32(13-5-2)33-16-8-12-20-41(33)46-42)22-30(24-29)43-35-17-9-11-19-38(35)45-40-26-39-34(25-36(40)43)31-15-7-10-18-37(31)44-39/h4-8,10,12-16,18,20,22,24-26,28,31,35,37-38H,1,3,9,11,17,19,21,23H2,2H3/b13-5-,14-6-
InChIKeyRTHCTETUFPXHIM-GFIWHYBVSA-N
MW623.86 g/mol
LogP10.79
Rot. Bonds7

About 21-[5-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]cyclohexa-1,5-dien-1-yl]-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11-pentaene

21-[5-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]cyclohexa-1,5-dien-1-yl]-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11-pentaene (PubChem CID 163943742) has the molecular formula C42H41NO2S and a molecular weight of 623.86 g/mol. Its IUPAC name is 21-[5-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]cyclohexa-1,5-dien-1-yl]-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11-pentaene.

Molecular Properties

Compound Name21-[5-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]cyclohexa-1,5-dien-1-yl]-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11-pentaene
PubChem CID163943742
Molecular FormulaC42H41NO2S
Molecular Weight623.86 g/mol
Exact Mass623.29
IUPAC Name21-[5-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]cyclohexa-1,5-dien-1-yl]-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11-pentaene
SMILESC=C/C=C\C(=C)C1=CC(N2c3cc4c(cc3OC3CCCCC32)OC2C=CC=CC42)=CC(Cc2sc3ccccc3c2/C=C\C)C1
InChIInChI=1S/C42H41NO2S/c1-4-6-14-27(3)29-21-28(23-42-32(13-5-2)33-16-8-12-20-41(33)46-42)22-30(24-29)43-35-17-9-11-19-38(35)45-40-26-39-34(25-36(40)43)31-15-7-10-18-37(31)44-39/h4-8,10,12-16,18,20,22,24-26,28,31,35,37-38H,1,3,9,11,17,19,21,23H2,2H3/b13-5-,14-6-
InChIKeyRTHCTETUFPXHIM-GFIWHYBVSA-N
XLogP10.79
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.86
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 21-[5-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]cyclohexa-1,5-dien-1-yl]-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11-pentaene with MolForge

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Related Compounds

5-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-7-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),3,5,9(17),10,12,14-heptaen-12-yl)phenyl]benzo[b]carbazole
CID 170040402
11,12b-dihydro-4aH-[1]benzofuro[3,2-b]carbazole
CID 138564668
2-[6-(1,2-dihydropyridin-2-yl)-1,2-dihydropyridin-2-yl]-18-oxa-2-azahexacyclo[13.11.0.03,12.04,9.017,25.019,24]hexacosa-1(26),3(12),4,6,8,10,13,15,17(25),20,22-undecaene
CID 129311815
8-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-4a,9b-dihydrodibenzofuran
CID 164841424
(4aR)-9-[8-[(2S)-3-ethenyl-2-[(Z)-prop-1-enyl]-2,3-dihydroindol-1-yl]dibenzothiophen-2-yl]-4a,9a-dihydrocarbazole
CID 126685714
(4aR,9bR)-8-methyl-4a,9b-dihydrodibenzofuran
CID 146532547
ethane;[2-ethenyl-1-[(Z)-prop-1-enyl]dibenzothiophen-3-yl]boronic acid
CID 145148588
5a,9a-dihydrodibenzofuran-2-ylboronic acid
CID 140733083
8-[10-[4-(3-phenylnaphthalen-1-yl)phenyl]anthracen-9-yl]-4a,9b-dihydrodibenzofuran
CID 164841482
8-pyren-1-yl-4a,9b-dihydrodibenzofuran
CID 58556367
3-[(3R)-3-cyclohexa-1,5-dien-1-yl-5-(5-methylcyclohex-3-en-1-yl)cyclohexa-1,5-dien-1-yl]-1-ethenyl-2-[(Z)-prop-1-enyl]-1,2,5b,9a-tetrahydro-[1]benzofuro[2,3-e]indole
CID 166989842
2-dibenzothiophen-3-yl-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,3,5-triazine
CID 142519317

Frequently Asked Questions

What is the IUPAC name of 21-[5-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]cyclohexa-1,5-dien-1-yl]-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11-pentaene?
The IUPAC name of 21-[5-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]cyclohexa-1,5-dien-1-yl]-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11-pentaene (CID 163943742) is 21-[5-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]cyclohexa-1,5-dien-1-yl]-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11-pentaene.
What is the SMILES notation for 21-[5-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]cyclohexa-1,5-dien-1-yl]-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11-pentaene?
The canonical SMILES for 21-[5-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]cyclohexa-1,5-dien-1-yl]-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11-pentaene is C=C/C=C\C(=C)C1=CC(N2c3cc4c(cc3OC3CCCCC32)OC2C=CC=CC42)=CC(Cc2sc3ccccc3c2/C=C\C)C1.
What is the InChIKey of 21-[5-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]cyclohexa-1,5-dien-1-yl]-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11-pentaene?
The InChIKey is RTHCTETUFPXHIM-GFIWHYBVSA-N. The full InChI is InChI=1S/C42H41NO2S/c1-4-6-14-27(3)29-21-28(23-42-32(13-5-2)33-16-8-12-20-41(33)46-42)22-30(24-29)43-35-17-9-11-19-38(35)45-40-26-39-34(25-36(40)43)31-15-7-10-18-37(31)44-39/h4-8,10,12-16,18,20,22,24-26,28,31,35,37-38H,1,3,9,11,17,19,21,23H2,2H3/b13-5-,14-6-.
What are the key properties of 21-[5-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]cyclohexa-1,5-dien-1-yl]-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11-pentaene?
21-[5-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]cyclohexa-1,5-dien-1-yl]-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11-pentaene has a molecular weight of 623.86 g/mol, XLogP of 10.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[5-[(3Z)-hexa-1,3,5-trien-2-yl]-3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]cyclohexa-1,5-dien-1-yl]-10,14-dioxa-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,5,7,11-pentaene is sourced from PubChem (CID 163943742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).