14-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene

C42H28N2S — CID 144508464

IUPAC14-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
SMILESC=Cc1c(/C=C\C)sc2c(-c3cccc(-c4ccc5c(c4)c4ccc6ccccc6c4c4nc6ccccc6n54)c3)cccc12
InChIInChI=1S/C42H28N2S/c1-3-11-39-30(4-2)34-17-10-16-32(41(34)45-39)29-14-9-13-27(24-29)28-21-23-37-35(25-28)33-22-20-26-12-5-6-15-31(26)40(33)42-43-36-18-7-8-19-38(36)44(37)42/h3-25H,2H2,1H3/b11-3-
InChIKeyYLWZPCIITCPGIA-JYOAFUTRSA-N
MW592.77 g/mol
LogP12.17
Rot. Bonds4

About 14-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene

14-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene (PubChem CID 144508464) has the molecular formula C42H28N2S and a molecular weight of 592.77 g/mol. Its IUPAC name is 14-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene.

Molecular Properties

Compound Name14-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
PubChem CID144508464
Molecular FormulaC42H28N2S
Molecular Weight592.77 g/mol
Exact Mass592.20
IUPAC Name14-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
SMILESC=Cc1c(/C=C\C)sc2c(-c3cccc(-c4ccc5c(c4)c4ccc6ccccc6c4c4nc6ccccc6n54)c3)cccc12
InChIInChI=1S/C42H28N2S/c1-3-11-39-30(4-2)34-17-10-16-32(41(34)45-39)29-14-9-13-27(24-29)28-21-23-37-35(25-28)33-22-20-26-12-5-6-15-31(26)40(33)42-43-36-18-7-8-19-38(36)44(37)42/h3-25H,2H2,1H3/b11-3-
InChIKeyYLWZPCIITCPGIA-JYOAFUTRSA-N
XLogP12.17
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.77
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene with MolForge

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Related Compounds

14-[3-[3-[(Z)-prop-1-enyl]-2-prop-2-enyl-1-benzothiophen-7-yl]phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene
CID 163652482
2-[3-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 146541621
6-ethenyl-23-phenyl-5-[(Z)-prop-1-enyl]-4-thia-11,18,23-triazaoctacyclo[18.11.0.02,10.03,7.011,19.012,17.022,30.024,29]hentriaconta-1(20),2(10),3(7),5,8,12,14,16,18,21,24,26,28,30-tetradecaene
CID 154992100
N-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-N-phenylnaphthalen-1-amine
CID 71229682
14-[4-[1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]benzimidazol-2-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 144508272
(3E)-4-methylidene-10-phenanthren-3-yl-3-prop-2-enylidene-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),5,8(13),9,11,15,17,19-nonaene
CID 144508317
10-naphthalen-1-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58038272
11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzothiolo[2,3-b]quinoline
CID 138662840
13-(9,9-dimethylfluoren-3-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 122533773
5-dibenzothiophen-4-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 163561204
13-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 71230060
N-[10-(6-naphthalen-2-yl-2-pyridinyl)-4-[(Z)-prop-1-enyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-3-yl]methanimine
CID 163530414

Frequently Asked Questions

What is the IUPAC name of 14-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?
The IUPAC name of 14-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene (CID 144508464) is 14-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene.
What is the SMILES notation for 14-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?
The canonical SMILES for 14-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene is C=Cc1c(/C=C\C)sc2c(-c3cccc(-c4ccc5c(c4)c4ccc6ccccc6c4c4nc6ccccc6n54)c3)cccc12.
What is the InChIKey of 14-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?
The InChIKey is YLWZPCIITCPGIA-JYOAFUTRSA-N. The full InChI is InChI=1S/C42H28N2S/c1-3-11-39-30(4-2)34-17-10-16-32(41(34)45-39)29-14-9-13-27(24-29)28-21-23-37-35(25-28)33-22-20-26-12-5-6-15-31(26)40(33)42-43-36-18-7-8-19-38(36)44(37)42/h3-25H,2H2,1H3/b11-3-.
What are the key properties of 14-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?
14-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene has a molecular weight of 592.77 g/mol, XLogP of 12.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene is sourced from PubChem (CID 144508464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).