9-dibenzothiophen-4-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene

C45H28N2S — CID 144906773

IUPAC9-dibenzothiophen-4-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene
SMILESCc1cccc(-n2c3ccc(-c4cccc5c4sc4ccccc45)cc3c3cc4cc5c6ccccc6c6ccccc6n5c4cc32)c1
InChIInChI=1S/C45H28N2S/c1-27-10-8-11-30(22-27)46-40-21-20-28(31-16-9-17-36-35-15-5-7-19-44(35)48-45(31)36)23-37(40)38-24-29-25-42-34-14-3-2-12-32(34)33-13-4-6-18-39(33)47(42)41(29)26-43(38)46/h2-26H,1H3
InChIKeyTXBDQJYSHLXGGH-UHFFFAOYSA-N
MW628.80 g/mol
LogP12.84
Rot. Bonds2

About 9-dibenzothiophen-4-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene

9-dibenzothiophen-4-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene (PubChem CID 144906773) has the molecular formula C45H28N2S and a molecular weight of 628.80 g/mol. Its IUPAC name is 9-dibenzothiophen-4-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name9-dibenzothiophen-4-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene
PubChem CID144906773
Molecular FormulaC45H28N2S
Molecular Weight628.80 g/mol
Exact Mass628.20
IUPAC Name9-dibenzothiophen-4-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene
SMILESCc1cccc(-n2c3ccc(-c4cccc5c4sc4ccccc45)cc3c3cc4cc5c6ccccc6c6ccccc6n5c4cc32)c1
InChIInChI=1S/C45H28N2S/c1-27-10-8-11-30(22-27)46-40-21-20-28(31-16-9-17-36-35-15-5-7-19-44(35)48-45(31)36)23-37(40)38-24-29-25-42-34-14-3-2-12-32(34)33-13-4-6-18-39(33)47(42)41(29)26-43(38)46/h2-26H,1H3
InChIKeyTXBDQJYSHLXGGH-UHFFFAOYSA-N
XLogP12.84
TPSA9.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.80
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-dibenzothiophen-4-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-dibenzothiophen-4-yl-5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene
CID 118331056
9-carbazol-9-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene
CID 144906726
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
3-dibenzothiophen-4-yl-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;3-[9-(3-methylphenyl)carbazol-3-yl]-9-phenylcarbazole;9-(3-methylphenyl)-3-[9-(3-methylphenyl)carbazol-3-yl]carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole;triphenyl-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]silane;triphenyl-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]silane
CID 158245607
9-[9,10-bis(4-methylphenyl)anthracen-2-yl]-3-dibenzothiophen-4-ylcarbazole
CID 87156566
3-dibenzothiophen-4-yl-6-[9-(4-methylphenyl)carbazol-3-yl]-9-phenylcarbazole;2-phenyl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole;3-phenyl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 159869296
2-dibenzothiophen-4-yl-9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 129087238
3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 129065103
9-(3-dibenzothiophen-4-ylphenyl)carbazole
CID 139307554
9-anthracen-2-yl-3-dibenzothiophen-4-ylcarbazole
CID 87156475
3-dibenzothiophen-4-yl-9-(4-phenanthren-9-ylphenyl)carbazole
CID 87156674
5-(4-dibenzothiophen-4-ylphenyl)-7-phenylindolo[2,3-b]carbazole;5,7-diphenylindolo[2,3-b]carbazole;9-phenyl-3-triphenylen-2-ylcarbazole;9-(3-triphenylen-2-ylphenyl)carbazole
CID 160956728

Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-4-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene?
The IUPAC name of 9-dibenzothiophen-4-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene (CID 144906773) is 9-dibenzothiophen-4-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene.
What is the SMILES notation for 9-dibenzothiophen-4-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene?
The canonical SMILES for 9-dibenzothiophen-4-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene is Cc1cccc(-n2c3ccc(-c4cccc5c4sc4ccccc45)cc3c3cc4cc5c6ccccc6c6ccccc6n5c4cc32)c1.
What is the InChIKey of 9-dibenzothiophen-4-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene?
The InChIKey is TXBDQJYSHLXGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2S/c1-27-10-8-11-30(22-27)46-40-21-20-28(31-16-9-17-36-35-15-5-7-19-44(35)48-45(31)36)23-37(40)38-24-29-25-42-34-14-3-2-12-32(34)33-13-4-6-18-39(33)47(42)41(29)26-43(38)46/h2-26H,1H3.
What are the key properties of 9-dibenzothiophen-4-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene?
9-dibenzothiophen-4-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene has a molecular weight of 628.80 g/mol, XLogP of 12.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dibenzothiophen-4-yl-5-(3-methylphenyl)-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6(11),7,9,13,15,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 144906773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).