7-[4-(9,9-dimethylacridin-10-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene

C46H34N2S — CID 163602299

IUPAC7-[4-(9,9-dimethylacridin-10-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
SMILESCC1(C)c2ccccc2N(C2C=CC(c3ccc4sc5c(ccc6c(-c7ccccc7)nc7ccccc7c65)c4c3)=CC2)c2ccccc21
InChIInChI=1S/C46H34N2S/c1-46(2)37-15-7-10-18-40(37)48(41-19-11-8-16-38(41)46)32-23-20-29(21-24-32)31-22-27-42-36(28-31)33-25-26-35-43(45(33)49-42)34-14-6-9-17-39(34)47-44(35)30-12-4-3-5-13-30/h3-23,25-28,32H,24H2,1-2H3
InChIKeyGYSBVTINZAMKOD-UHFFFAOYSA-N
MW646.86 g/mol
LogP12.61
Rot. Bonds3

About 7-[4-(9,9-dimethylacridin-10-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene

7-[4-(9,9-dimethylacridin-10-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene (PubChem CID 163602299) has the molecular formula C46H34N2S and a molecular weight of 646.86 g/mol. Its IUPAC name is 7-[4-(9,9-dimethylacridin-10-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene.

Molecular Properties

Compound Name7-[4-(9,9-dimethylacridin-10-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
PubChem CID163602299
Molecular FormulaC46H34N2S
Molecular Weight646.86 g/mol
Exact Mass646.24
IUPAC Name7-[4-(9,9-dimethylacridin-10-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
SMILESCC1(C)c2ccccc2N(C2C=CC(c3ccc4sc5c(ccc6c(-c7ccccc7)nc7ccccc7c65)c4c3)=CC2)c2ccccc21
InChIInChI=1S/C46H34N2S/c1-46(2)37-15-7-10-18-40(37)48(41-19-11-8-16-38(41)46)32-23-20-29(21-24-32)31-22-27-42-36(28-31)33-25-26-35-43(45(33)49-42)34-14-6-9-17-39(34)47-44(35)30-12-4-3-5-13-30/h3-23,25-28,32H,24H2,1-2H3
InChIKeyGYSBVTINZAMKOD-UHFFFAOYSA-N
XLogP12.61
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.86
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[4-(9,9-dimethylacridin-10-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene with MolForge

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Related Compounds

7-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 166009833
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]fluoren-2-amine
CID 129124364
14-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123355
18-[4-(9,9-dimethyl-7-pyridin-3-ylfluoren-2-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 129119586
9,9-dimethyl-N-naphthalen-1-yl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]fluoren-2-amine
CID 129123964
10-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 163571465
14-phenyl-8-triphenylen-2-yl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 163628646
9,9-dimethyl-7-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)fluorene-2-carbonitrile
CID 129119500
7-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 166009762
N-(9,9-dimethylfluoren-2-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]pyrido[1,2-b]indazol-7-amine
CID 129124009
14-[4-[7-(9-phenyl-1,10-phenanthrolin-2-yl)triphenylen-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 146230937
14-[4-[3-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123406

Frequently Asked Questions

What is the IUPAC name of 7-[4-(9,9-dimethylacridin-10-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The IUPAC name of 7-[4-(9,9-dimethylacridin-10-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene (CID 163602299) is 7-[4-(9,9-dimethylacridin-10-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene.
What is the SMILES notation for 7-[4-(9,9-dimethylacridin-10-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The canonical SMILES for 7-[4-(9,9-dimethylacridin-10-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene is CC1(C)c2ccccc2N(C2C=CC(c3ccc4sc5c(ccc6c(-c7ccccc7)nc7ccccc7c65)c4c3)=CC2)c2ccccc21.
What is the InChIKey of 7-[4-(9,9-dimethylacridin-10-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The InChIKey is GYSBVTINZAMKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N2S/c1-46(2)37-15-7-10-18-40(37)48(41-19-11-8-16-38(41)46)32-23-20-29(21-24-32)31-22-27-42-36(28-31)33-25-26-35-43(45(33)49-42)34-14-6-9-17-39(34)47-44(35)30-12-4-3-5-13-30/h3-23,25-28,32H,24H2,1-2H3.
What are the key properties of 7-[4-(9,9-dimethylacridin-10-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
7-[4-(9,9-dimethylacridin-10-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene has a molecular weight of 646.86 g/mol, XLogP of 12.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(9,9-dimethylacridin-10-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 163602299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).