12-cyclohexa-1,5-dien-1-yl-16-(3-dibenzothiophen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

C46H30N2S — CID 166995313

IUPAC12-cyclohexa-1,5-dien-1-yl-16-(3-dibenzothiophen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
SMILESC1=CC(n2c3cc4c(cc3c3c5ccccc5ccc32)c2ccccc2n4-c2cccc(-c3cccc4sc5ccccc5c34)c2)=CCC1
InChIInChI=1S/C46H30N2S/c1-2-14-31(15-3-1)47-40-25-24-29-12-4-5-17-33(29)45(40)38-27-37-35-18-6-8-21-39(35)48(41(37)28-42(38)47)32-16-10-13-30(26-32)34-20-11-23-44-46(34)36-19-7-9-22-43(36)49-44/h2,4-28H,1,3H2
InChIKeyFPETXODHXPWQHX-UHFFFAOYSA-N
MW642.83 g/mol
LogP13.27
Rot. Bonds3

About 12-cyclohexa-1,5-dien-1-yl-16-(3-dibenzothiophen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

12-cyclohexa-1,5-dien-1-yl-16-(3-dibenzothiophen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (PubChem CID 166995313) has the molecular formula C46H30N2S and a molecular weight of 642.83 g/mol. Its IUPAC name is 12-cyclohexa-1,5-dien-1-yl-16-(3-dibenzothiophen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

Molecular Properties

Compound Name12-cyclohexa-1,5-dien-1-yl-16-(3-dibenzothiophen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
PubChem CID166995313
Molecular FormulaC46H30N2S
Molecular Weight642.83 g/mol
Exact Mass642.21
IUPAC Name12-cyclohexa-1,5-dien-1-yl-16-(3-dibenzothiophen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
SMILESC1=CC(n2c3cc4c(cc3c3c5ccccc5ccc32)c2ccccc2n4-c2cccc(-c3cccc4sc5ccccc5c34)c2)=CCC1
InChIInChI=1S/C46H30N2S/c1-2-14-31(15-3-1)47-40-25-24-29-12-4-5-17-33(29)45(40)38-27-37-35-18-6-8-21-39(35)48(41(37)28-42(38)47)32-16-10-13-30(26-32)34-20-11-23-44-46(34)36-19-7-9-22-43(36)49-44/h2,4-28H,1,3H2
InChIKeyFPETXODHXPWQHX-UHFFFAOYSA-N
XLogP13.27
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.83
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12-cyclohexa-1,5-dien-1-yl-16-(3-dibenzothiophen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene with MolForge

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Related Compounds

16-(4-dibenzothiophen-1-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 147064264
16-(3-naphthalen-1-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 174232921
12-phenyl-16-(3-phenylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 154589180
2-[9-(3-dibenzothiophen-1-ylphenyl)carbazol-4-yl]-9-phenylcarbazole
CID 166510074
16-naphthalen-2-yl-12-(3-phenylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 147057868
20-(3-bromophenyl)-16-cyclohexa-1,5-dien-1-yl-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene
CID 126718367
16-(4-naphthalen-1-ylphenyl)-12-(9-phenylcarbazol-2-yl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 164761193
3-dibenzothiophen-1-yl-6-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 118449069
9-cyclohexa-1,5-dien-1-yl-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 155112233
15,19-bis(3-phenylphenyl)-10-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene;15-phenyl-19-[3-(9-phenylfluoren-9-yl)phenyl]-10-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene;15-phenyl-19-[4-(9-phenylfluoren-9-yl)phenyl]-10-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene
CID 162077771
23-(3-dibenzofuran-1-ylphenyl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-(3-dibenzothiophen-1-ylphenyl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 160876282
17-benzo[c]carbazol-7-yl-14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 155006696

Frequently Asked Questions

What is the IUPAC name of 12-cyclohexa-1,5-dien-1-yl-16-(3-dibenzothiophen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
The IUPAC name of 12-cyclohexa-1,5-dien-1-yl-16-(3-dibenzothiophen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (CID 166995313) is 12-cyclohexa-1,5-dien-1-yl-16-(3-dibenzothiophen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.
What is the SMILES notation for 12-cyclohexa-1,5-dien-1-yl-16-(3-dibenzothiophen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
The canonical SMILES for 12-cyclohexa-1,5-dien-1-yl-16-(3-dibenzothiophen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is C1=CC(n2c3cc4c(cc3c3c5ccccc5ccc32)c2ccccc2n4-c2cccc(-c3cccc4sc5ccccc5c34)c2)=CCC1.
What is the InChIKey of 12-cyclohexa-1,5-dien-1-yl-16-(3-dibenzothiophen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
The InChIKey is FPETXODHXPWQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2S/c1-2-14-31(15-3-1)47-40-25-24-29-12-4-5-17-33(29)45(40)38-27-37-35-18-6-8-21-39(35)48(41(37)28-42(38)47)32-16-10-13-30(26-32)34-20-11-23-44-46(34)36-19-7-9-22-43(36)49-44/h2,4-28H,1,3H2.
What are the key properties of 12-cyclohexa-1,5-dien-1-yl-16-(3-dibenzothiophen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?
12-cyclohexa-1,5-dien-1-yl-16-(3-dibenzothiophen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene has a molecular weight of 642.83 g/mol, XLogP of 13.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-cyclohexa-1,5-dien-1-yl-16-(3-dibenzothiophen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is sourced from PubChem (CID 166995313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).