7-[(E)-prop-1-enyl]-15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5(10),6,8,12,17,19,21,23,25,27-tridecaene

C29H19NS — CID 146554586

IUPAC7-[(E)-prop-1-enyl]-15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5(10),6,8,12,17,19,21,23,25,27-tridecaene
SMILESC/C=C/c1ccc2[nH]c3cc4sc5c6ccccc6c6ccccc6c5c4cc3c2c1
InChIInChI=1S/C29H19NS/c1-2-7-17-12-13-25-22(14-17)23-15-24-27(16-26(23)30-25)31-29-21-11-6-4-9-19(21)18-8-3-5-10-20(18)28(24)29/h2-16,30H,1H3/b7-2+
InChIKeyIEONGXLHIILFOQ-FARCUNLSSA-N
MW413.55 g/mol
LogP9.03
Rot. Bonds1

About 7-[(E)-prop-1-enyl]-15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5(10),6,8,12,17,19,21,23,25,27-tridecaene

7-[(E)-prop-1-enyl]-15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5(10),6,8,12,17,19,21,23,25,27-tridecaene (PubChem CID 146554586) has the molecular formula C29H19NS and a molecular weight of 413.55 g/mol. Its IUPAC name is 7-[(E)-prop-1-enyl]-15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5(10),6,8,12,17,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name7-[(E)-prop-1-enyl]-15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5(10),6,8,12,17,19,21,23,25,27-tridecaene
PubChem CID146554586
Molecular FormulaC29H19NS
Molecular Weight413.55 g/mol
Exact Mass413.12
IUPAC Name7-[(E)-prop-1-enyl]-15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5(10),6,8,12,17,19,21,23,25,27-tridecaene
SMILESC/C=C/c1ccc2[nH]c3cc4sc5c6ccccc6c6ccccc6c5c4cc3c2c1
InChIInChI=1S/C29H19NS/c1-2-7-17-12-13-25-22(14-17)23-15-24-27(16-26(23)30-25)31-29-21-11-6-4-9-19(21)18-8-3-5-10-20(18)28(24)29/h2-16,30H,1H3/b7-2+
InChIKeyIEONGXLHIILFOQ-FARCUNLSSA-N
XLogP9.03
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.55
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-[(E)-prop-1-enyl]-15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5(10),6,8,12,17,19,21,23,25,27-tridecaene with MolForge

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Related Compounds

15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene
CID 138604573
5-[(E)-prop-1-enyl]-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
CID 158082870
1-ethenyl-2-[(Z)-prop-1-enyl]-3H-[1]benzothiolo[2,3-e]indole
CID 167223352
3-[2-[4-[4-[(Z)-2-(9H-carbazol-3-yl)ethenyl]phenyl]phenyl]ethenyl]-9H-carbazole
CID 163731823
2-phenyl-5H-[1]benzothiolo[3,2-c]carbazole
CID 71234830
17-(10-dibenzothiophen-3-ylanthracen-9-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 122426727
9H-carbazol-3-ylmethylidenehydrazine
CID 70404391
17-(4-chlorophenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 166918257
6-methyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 137421875
3,6-bis[2-(1-methylpyridin-1-ium-2-yl)ethenyl]-9H-carbazole
CID 68576558
10-bromo-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaene
CID 126720620
5-phenyl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
CID 134182644

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-prop-1-enyl]-15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5(10),6,8,12,17,19,21,23,25,27-tridecaene?
The IUPAC name of 7-[(E)-prop-1-enyl]-15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5(10),6,8,12,17,19,21,23,25,27-tridecaene (CID 146554586) is 7-[(E)-prop-1-enyl]-15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5(10),6,8,12,17,19,21,23,25,27-tridecaene.
What is the SMILES notation for 7-[(E)-prop-1-enyl]-15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5(10),6,8,12,17,19,21,23,25,27-tridecaene?
The canonical SMILES for 7-[(E)-prop-1-enyl]-15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5(10),6,8,12,17,19,21,23,25,27-tridecaene is C/C=C/c1ccc2[nH]c3cc4sc5c6ccccc6c6ccccc6c5c4cc3c2c1.
What is the InChIKey of 7-[(E)-prop-1-enyl]-15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5(10),6,8,12,17,19,21,23,25,27-tridecaene?
The InChIKey is IEONGXLHIILFOQ-FARCUNLSSA-N. The full InChI is InChI=1S/C29H19NS/c1-2-7-17-12-13-25-22(14-17)23-15-24-27(16-26(23)30-25)31-29-21-11-6-4-9-19(21)18-8-3-5-10-20(18)28(24)29/h2-16,30H,1H3/b7-2+.
What are the key properties of 7-[(E)-prop-1-enyl]-15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5(10),6,8,12,17,19,21,23,25,27-tridecaene?
7-[(E)-prop-1-enyl]-15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5(10),6,8,12,17,19,21,23,25,27-tridecaene has a molecular weight of 413.55 g/mol, XLogP of 9.03, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-prop-1-enyl]-15-thia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5(10),6,8,12,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 146554586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).