15-cyclohexa-1,3-dien-1-yl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene

C40H26N4S — CID 129295322

IUPAC15-cyclohexa-1,3-dien-1-yl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
SMILESC1=CCCC(n2c3ccccc3c3sc4c(ccc5c6ccccc6n(-c6nc(-c7ccccc7)c7ccccc7n6)c54)c32)=C1
InChIInChI=1S/C40H26N4S/c1-3-13-25(14-4-1)35-29-18-7-10-20-32(29)41-40(42-35)44-33-21-11-8-17-27(33)28-23-24-31-37-38(45-39(31)36(28)44)30-19-9-12-22-34(30)43(37)26-15-5-2-6-16-26/h1-5,7-15,17-24H,6,16H2
InChIKeyQSMIDDYIELOLDS-UHFFFAOYSA-N
MW594.74 g/mol
LogP10.91
Rot. Bonds3

About 15-cyclohexa-1,3-dien-1-yl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene

15-cyclohexa-1,3-dien-1-yl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene (PubChem CID 129295322) has the molecular formula C40H26N4S and a molecular weight of 594.74 g/mol. Its IUPAC name is 15-cyclohexa-1,3-dien-1-yl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene.

Molecular Properties

Compound Name15-cyclohexa-1,3-dien-1-yl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
PubChem CID129295322
Molecular FormulaC40H26N4S
Molecular Weight594.74 g/mol
Exact Mass594.19
IUPAC Name15-cyclohexa-1,3-dien-1-yl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
SMILESC1=CCCC(n2c3ccccc3c3sc4c(ccc5c6ccccc6n(-c6nc(-c7ccccc7)c7ccccc7n6)c54)c32)=C1
InChIInChI=1S/C40H26N4S/c1-3-13-25(14-4-1)35-29-18-7-10-20-32(29)41-40(42-35)44-33-21-11-8-17-27(33)28-23-24-31-37-38(45-39(31)36(28)44)30-19-9-12-22-34(30)43(37)26-15-5-2-6-16-26/h1-5,7-15,17-24H,6,16H2
InChIKeyQSMIDDYIELOLDS-UHFFFAOYSA-N
XLogP10.91
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.74
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 15-cyclohexa-1,3-dien-1-yl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene with MolForge

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Related Compounds

11-cyclohexa-1,3-dien-1-yl-12-(7-cyclohexa-1,3-dien-1-yl-4-phenylpyrimido[4,5-d]pyrimidin-2-yl)indolo[2,3-a]carbazole
CID 70912361
3-(4-phenylquinazolin-2-yl)-21,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
CID 118602281
3-(4,6-diphenylquinazolin-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;15-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
CID 158270969
22-phenyl-3-(4-phenylquinazolin-2-yl)-14-thia-3,22-diazahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene
CID 118602444
11-cyclohexa-1,3-dien-1-yl-12-phenylindolo[2,3-a]carbazole
CID 134390608
21,21-dimethyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
CID 118602265
3-[4-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
CID 118602172
12-[4-(4-isocyanophenyl)quinazolin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 140775848
21,21-diphenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
CID 118602276
12-(4-phenylquinazolin-2-yl)-[1]benzofuro[2,3-a]carbazole
CID 126580317
13,13-dimethyl-18-(4-phenylquinazolin-2-yl)-15-thia-18-azaheptacyclo[14.11.0.02,14.03,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3(12),4,6,8,10,17(25),19,21,23,26-dodecaene
CID 118602379
5-(4-phenylquinazolin-2-yl)-1,5-diazaoctacyclo[17.10.1.02,18.03,15.04,12.06,11.023,30.024,29]triaconta-2(18),3(15),4(12),6,8,10,13,16,19,21,23(30),24,26,28-tetradecaene
CID 142290372

Frequently Asked Questions

What is the IUPAC name of 15-cyclohexa-1,3-dien-1-yl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The IUPAC name of 15-cyclohexa-1,3-dien-1-yl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene (CID 129295322) is 15-cyclohexa-1,3-dien-1-yl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene.
What is the SMILES notation for 15-cyclohexa-1,3-dien-1-yl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The canonical SMILES for 15-cyclohexa-1,3-dien-1-yl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene is C1=CCCC(n2c3ccccc3c3sc4c(ccc5c6ccccc6n(-c6nc(-c7ccccc7)c7ccccc7n6)c54)c32)=C1.
What is the InChIKey of 15-cyclohexa-1,3-dien-1-yl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The InChIKey is QSMIDDYIELOLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4S/c1-3-13-25(14-4-1)35-29-18-7-10-20-32(29)41-40(42-35)44-33-21-11-8-17-27(33)28-23-24-31-37-38(45-39(31)36(28)44)30-19-9-12-22-34(30)43(37)26-15-5-2-6-16-26/h1-5,7-15,17-24H,6,16H2.
What are the key properties of 15-cyclohexa-1,3-dien-1-yl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
15-cyclohexa-1,3-dien-1-yl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene has a molecular weight of 594.74 g/mol, XLogP of 10.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-cyclohexa-1,3-dien-1-yl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene is sourced from PubChem (CID 129295322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).