1-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;4-methyldibenzothiophene;9-methylphenanthrene;5-methyl-1,10-phenanthroline;2-methyltriphenylene

C99H76N2O2S2 — CID 157127210

IUPAC1-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;4-methyldibenzothiophene;9-methylphenanthrene;5-methyl-1,10-phenanthroline;2-methyltriphenylene
SMILESCc1cc2ccccc2c2ccccc12.Cc1cc2cccnc2c2ncccc12.Cc1ccc2c3ccccc3c3ccccc3c2c1.Cc1cccc2c1oc1ccccc12.Cc1cccc2c1sc1ccccc12.Cc1cccc2oc3ccccc3c12.Cc1cccc2sc3ccccc3c12
InChIInChI=1S/C19H14.C15H12.C13H10N2.2C13H10O.2C13H10S/c1-13-10-11-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)19(18)12-13;1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15;1-9-8-10-4-2-6-14-12(10)13-11(9)5-3-7-15-13;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12/h2-12H,1H3;2-10H,1H3;2-8H,1H3;4*2-8H,1H3
InChIKeyAIQJEOVRIBUIFQ-UHFFFAOYSA-N
MW1389.84 g/mol
LogP29.36
Rot. Bonds

About 1-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;4-methyldibenzothiophene;9-methylphenanthrene;5-methyl-1,10-phenanthroline;2-methyltriphenylene

1-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;4-methyldibenzothiophene;9-methylphenanthrene;5-methyl-1,10-phenanthroline;2-methyltriphenylene (PubChem CID 157127210) has the molecular formula C99H76N2O2S2 and a molecular weight of 1389.84 g/mol. Its IUPAC name is 1-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;4-methyldibenzothiophene;9-methylphenanthrene;5-methyl-1,10-phenanthroline;2-methyltriphenylene.

Molecular Properties

Compound Name1-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;4-methyldibenzothiophene;9-methylphenanthrene;5-methyl-1,10-phenanthroline;2-methyltriphenylene
PubChem CID157127210
Molecular FormulaC99H76N2O2S2
Molecular Weight1389.84 g/mol
Exact Mass1388.53
IUPAC Name1-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;4-methyldibenzothiophene;9-methylphenanthrene;5-methyl-1,10-phenanthroline;2-methyltriphenylene
SMILESCc1cc2ccccc2c2ccccc12.Cc1cc2cccnc2c2ncccc12.Cc1ccc2c3ccccc3c3ccccc3c2c1.Cc1cccc2c1oc1ccccc12.Cc1cccc2c1sc1ccccc12.Cc1cccc2oc3ccccc3c12.Cc1cccc2sc3ccccc3c12
InChIInChI=1S/C19H14.C15H12.C13H10N2.2C13H10O.2C13H10S/c1-13-10-11-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)19(18)12-13;1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15;1-9-8-10-4-2-6-14-12(10)13-11(9)5-3-7-15-13;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12/h2-12H,1H3;2-10H,1H3;2-8H,1H3;4*2-8H,1H3
InChIKeyAIQJEOVRIBUIFQ-UHFFFAOYSA-N
XLogP29.36
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001389.84
LogP ≤ 529.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;4-methyldibenzothiophene;9-methylphenanthrene;5-methyl-1,10-phenanthroline;2-methyltriphenylene 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

2-[3,5-Di(dibenzofuran-4-yl)phenyl]-5,6-difluoro-1,10-phenanthroline
CID 90049931
3-Dibenzofuran-2-yl-8-dibenzothiophen-2-yl-5,6-difluoro-1,10-phenanthroline
CID 123925014
3-dibenzothiophen-2-yl-8-[3-[(1E)-2-[4-(8-dibenzothiophen-4-yl-5,6-difluoro-1,10-phenanthrolin-3-yl)dibenzothiophen-2-yl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]-5,6-difluoro-1,10-phenanthroline
CID 134446094
2-Bis(9,9-dimethylfluoren-2-yl)phosphoryltriphenylene;2-bis(4-fluorophenyl)phosphoryltriphenylene;2-bis[4-(trifluoromethyl)phenyl]phosphoryltriphenylene;2-[dibenzofuran-2-yl(triphenylen-2-yl)phosphoryl]dibenzofuran;2-[dibenzothiophen-2-yl(triphenylen-2-yl)phosphoryl]dibenzothiophene;diphenyl-sulfanylidene-triphenylen-2-yl-lambda5-phosphane;2-[1,10-phenanthrolin-2-yl(triphenylen-2-yl)phosphoryl]-1,10-phenanthroline;9-phenyl-3-[(9-phenylcarbazol-3-yl)-triphenylen-2-ylphosphoryl]carbazole
CID 157683743
20-(4-Methoxyphenyl)-18-methyl-10-oxa-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene;17-methyl-20-(9-phenylcarbazol-3-yl)-10-thia-15,18-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;15-methyl-20-[9-[4-(trifluoromethyl)phenyl]carbazol-3-yl]-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;12-(9-phenylcarbazol-2-yl)-23-oxa-4-azahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(25),2(11),3,5,7,9,12,14,16(24),17,19,21-dodecaene
CID 160627340
7,10-Bis[3-[3-(6-fluorodibenzofuran-3-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 168745263
[18-(8-Fluorodibenzofuran-3-yl)-3-methylidene-11-(2-phenylphenyl)-15-thia-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane
CID 174080194
2-[5-[3,5-bis[5-[4-methoxy-2-(quinolin-8-ylcarbamoyl)phenyl]thiophen-2-yl]phenyl]thiophen-2-yl]-5-methoxy-N-quinolin-8-ylbenzamide
CID 176434425
1-benzothiophen-2-yl-[(3S,5S,8S)-5,9,9-trimethyl-10-oxa-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),12,14,16,18,20(25),21,23-nonaen-23-yl]methanone
CID 57410596
9-[8-[3-(3-Dibenzofuran-2-ylphenyl)phenyl]dibenzothiophen-2-yl]pyrido[3,4-b]indole
CID 57544060
8-(3-Dibenzofuran-2-yl-5-dibenzothiophen-2-ylphenyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 57544260
2-[2-[8-[8-(2-Pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-2-yl]phenyl]pyridine
CID 57958225

Frequently Asked Questions

What is the IUPAC name of 1-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;4-methyldibenzothiophene;9-methylphenanthrene;5-methyl-1,10-phenanthroline;2-methyltriphenylene?
The IUPAC name of 1-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;4-methyldibenzothiophene;9-methylphenanthrene;5-methyl-1,10-phenanthroline;2-methyltriphenylene (CID 157127210) is 1-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;4-methyldibenzothiophene;9-methylphenanthrene;5-methyl-1,10-phenanthroline;2-methyltriphenylene.
What is the SMILES notation for 1-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;4-methyldibenzothiophene;9-methylphenanthrene;5-methyl-1,10-phenanthroline;2-methyltriphenylene?
The canonical SMILES for 1-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;4-methyldibenzothiophene;9-methylphenanthrene;5-methyl-1,10-phenanthroline;2-methyltriphenylene is Cc1cc2ccccc2c2ccccc12.Cc1cc2cccnc2c2ncccc12.Cc1ccc2c3ccccc3c3ccccc3c2c1.Cc1cccc2c1oc1ccccc12.Cc1cccc2c1sc1ccccc12.Cc1cccc2oc3ccccc3c12.Cc1cccc2sc3ccccc3c12.
What is the InChIKey of 1-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;4-methyldibenzothiophene;9-methylphenanthrene;5-methyl-1,10-phenanthroline;2-methyltriphenylene?
The InChIKey is AIQJEOVRIBUIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14.C15H12.C13H10N2.2C13H10O.2C13H10S/c1-13-10-11-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)19(18)12-13;1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15;1-9-8-10-4-2-6-14-12(10)13-11(9)5-3-7-15-13;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-5-4-8-12-13(9)10-6-2-3-7-11(10)14-12/h2-12H,1H3;2-10H,1H3;2-8H,1H3;4*2-8H,1H3.
What are the key properties of 1-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;4-methyldibenzothiophene;9-methylphenanthrene;5-methyl-1,10-phenanthroline;2-methyltriphenylene?
1-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;4-methyldibenzothiophene;9-methylphenanthrene;5-methyl-1,10-phenanthroline;2-methyltriphenylene has a molecular weight of 1389.84 g/mol, XLogP of 29.36, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyldibenzofuran;4-methyldibenzofuran;1-methyldibenzothiophene;4-methyldibenzothiophene;9-methylphenanthrene;5-methyl-1,10-phenanthroline;2-methyltriphenylene is sourced from PubChem (CID 157127210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).