(6Z)-6-[5-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine

C37H23N3S2 — CID 144803825

IUPAC(6Z)-6-[5-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=CC=C\C1=C1/C=CC(c2cccc(-n3c4cc5c(cc4c4sc6ccccc6c43)sc3ccccc35)c2)=CN1
InChIInChI=1S/C37H23N3S2/c38-30-13-4-1-11-26(30)31-17-16-23(21-39-31)22-8-7-9-24(18-22)40-32-19-28-25-10-2-5-14-33(25)41-35(28)20-29(32)37-36(40)27-12-3-6-15-34(27)42-37/h1-21,38-39H/b31-26-,38-30+
InChIKeyUTNUHGSHCJBQOP-GNKLUMHFSA-N
MW573.75 g/mol
LogP10.27
Rot. Bonds2

About (6Z)-6-[5-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine

(6Z)-6-[5-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine (PubChem CID 144803825) has the molecular formula C37H23N3S2 and a molecular weight of 573.75 g/mol. Its IUPAC name is (6Z)-6-[5-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name(6Z)-6-[5-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine
PubChem CID144803825
Molecular FormulaC37H23N3S2
Molecular Weight573.75 g/mol
Exact Mass573.13
IUPAC Name(6Z)-6-[5-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine
SMILES[H]/N=C1\C=CC=C\C1=C1/C=CC(c2cccc(-n3c4cc5c(cc4c4sc6ccccc6c43)sc3ccccc35)c2)=CN1
InChIInChI=1S/C37H23N3S2/c38-30-13-4-1-11-26(30)31-17-16-23(21-39-31)22-8-7-9-24(18-22)40-32-19-28-25-10-2-5-14-33(25)41-35(28)20-29(32)37-36(40)27-12-3-6-15-34(27)42-37/h1-21,38-39H/b31-26-,38-30+
InChIKeyUTNUHGSHCJBQOP-GNKLUMHFSA-N
XLogP10.27
TPSA40.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.75
LogP ≤ 510.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (6Z)-6-[5-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine with MolForge

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Related Compounds

(4Z)-4-[5-[3-(10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]hexa-1,5-dien-3-imine
CID 144803444
23-[3-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaene
CID 121474756
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CID 167193311
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CID 164828540
3-dibenzothiophen-4-yl-9-(3-methylphenyl)carbazole;12-(3-methylphenyl)-[1]benzothiolo[2,3-a]carbazole;12-(4-methylphenyl)-[1]benzothiolo[2,3-a]carbazole;11-(4-methylphenyl)-[1]benzothiolo[3,2-b]carbazole
CID 159813733
2,3-difluoro-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 122365365
12-(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-a]carbazole
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23-(3-pyrazolo[1,5-a]quinolin-2-ylphenyl)-10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaene
CID 129040217
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
15-phenyl-11-[3-(4-phenylphenyl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene;15-phenyl-11-[4-(3-phenylphenyl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 161459940
2-(3-carbazol-9-ylphenyl)-9-dibenzothiophen-3-ylcarbazole
CID 118392029

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[5-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine?
The IUPAC name of (6Z)-6-[5-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine (CID 144803825) is (6Z)-6-[5-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine.
What is the SMILES notation for (6Z)-6-[5-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine?
The canonical SMILES for (6Z)-6-[5-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine is [H]/N=C1\C=CC=C\C1=C1/C=CC(c2cccc(-n3c4cc5c(cc4c4sc6ccccc6c43)sc3ccccc35)c2)=CN1.
What is the InChIKey of (6Z)-6-[5-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine?
The InChIKey is UTNUHGSHCJBQOP-GNKLUMHFSA-N. The full InChI is InChI=1S/C37H23N3S2/c38-30-13-4-1-11-26(30)31-17-16-23(21-39-31)22-8-7-9-24(18-22)40-32-19-28-25-10-2-5-14-33(25)41-35(28)20-29(32)37-36(40)27-12-3-6-15-34(27)42-37/h1-21,38-39H/b31-26-,38-30+.
What are the key properties of (6Z)-6-[5-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine?
(6Z)-6-[5-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine has a molecular weight of 573.75 g/mol, XLogP of 10.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[5-[3-(10,15-dithia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]cyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 144803825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).