3-[2,6-bis(2-methylpropyl)phenyl]-10-methyl-11-[(8-pyridin-2-yl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)sulfanyl]-[1,2,4]triazolo[4,3-f]phenanthridine

C44H39N7S — CID 153411594

IUPAC3-[2,6-bis(2-methylpropyl)phenyl]-10-methyl-11-[(8-pyridin-2-yl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)sulfanyl]-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESCc1cc2c3ccccc3n3c(-c4c(CC(C)C)cccc4CC(C)C)nnc3c2cc1Sc1cc2c(cn1)c1ccncc1n2-c1ccccn1
InChIInChI=1S/C44H39N7S/c1-26(2)19-29-11-10-12-30(20-27(3)4)42(29)44-49-48-43-34-22-39(28(5)21-33(34)31-13-6-7-14-36(31)51(43)44)52-41-23-37-35(24-47-41)32-16-18-45-25-38(32)50(37)40-15-8-9-17-46-40/h6-18,21-27H,19-20H2,1-5H3
InChIKeyGQGMRSDKQBRAIX-UHFFFAOYSA-N
MW697.91 g/mol
LogP10.84
Rot. Bonds8

About 3-[2,6-bis(2-methylpropyl)phenyl]-10-methyl-11-[(8-pyridin-2-yl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)sulfanyl]-[1,2,4]triazolo[4,3-f]phenanthridine

3-[2,6-bis(2-methylpropyl)phenyl]-10-methyl-11-[(8-pyridin-2-yl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)sulfanyl]-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 153411594) has the molecular formula C44H39N7S and a molecular weight of 697.91 g/mol. Its IUPAC name is 3-[2,6-bis(2-methylpropyl)phenyl]-10-methyl-11-[(8-pyridin-2-yl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)sulfanyl]-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

Compound Name3-[2,6-bis(2-methylpropyl)phenyl]-10-methyl-11-[(8-pyridin-2-yl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)sulfanyl]-[1,2,4]triazolo[4,3-f]phenanthridine
PubChem CID153411594
Molecular FormulaC44H39N7S
Molecular Weight697.91 g/mol
Exact Mass697.30
IUPAC Name3-[2,6-bis(2-methylpropyl)phenyl]-10-methyl-11-[(8-pyridin-2-yl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)sulfanyl]-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESCc1cc2c3ccccc3n3c(-c4c(CC(C)C)cccc4CC(C)C)nnc3c2cc1Sc1cc2c(cn1)c1ccncc1n2-c1ccccn1
InChIInChI=1S/C44H39N7S/c1-26(2)19-29-11-10-12-30(20-27(3)4)42(29)44-49-48-43-34-22-39(28(5)21-33(34)31-13-6-7-14-36(31)51(43)44)52-41-23-37-35(24-47-41)32-16-18-45-25-38(32)50(37)40-15-8-9-17-46-40/h6-18,21-27H,19-20H2,1-5H3
InChIKeyGQGMRSDKQBRAIX-UHFFFAOYSA-N
XLogP10.84
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.91
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2,6-bis(2-methylpropyl)phenyl]-10-methyl-11-[(8-pyridin-2-yl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)sulfanyl]-[1,2,4]triazolo[4,3-f]phenanthridine with MolForge

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Related Compounds

3-[2,6-di(propan-2-yl)phenyl]-11-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine
CID 153411625
16-methyl-3-(2-propan-2-ylphenyl)-9-(5-pyridin-2-ylpyrido[4,3-b]indol-3-yl)oxy-2,4,5,10-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene
CID 153411389
3-(2,6-dimethylphenyl)-10-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene
CID 153411687
3-methyl-11-[2-[9-[4-(2-methylpropyl)-2-pyridinyl]carbazol-2-yl]propan-2-yl]-[1,2,4]triazolo[4,3-f]phenanthridine
CID 153411393
8-(2,6-dimethylphenyl)-3-methyl-11-(9-pyridin-2-ylcarbazol-2-yl)oxy-[1,2,4]triazolo[4,3-f]phenanthridine
CID 153411649
3-(2-phenylphenyl)-11-[(9-pyridin-2-yl-8H-pyrido[3,4-b]indol-8-id-7-yl)oxy]-12H-[1,2,4]triazolo[4,3-f]phenanthridin-12-ide;platinum(2+)
CID 153411601
3-[4-cyclopentyl-2,6-bis(2-methylpropyl)phenyl]-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine
CID 140723612
3-[2,6-bis(2-methylpropyl)phenyl]-1,12-dimethylimidazo[1,5-f]phenanthridine
CID 165169299
2,7-dimethyl-9-pyridin-2-ylcarbazole
CID 59557260
5-[4-(2-methylpropyl)-2-pyridinyl]-3-[5-[4-(2-methylpropyl)-2-pyridinyl]pyrido[4,3-b]indol-3-yl]oxypyrido[4,3-b]indole
CID 140906121
9-[6-(6-pyrido[3,4-b]indol-9-yl-2-pyridinyl)-2-pyridinyl]pyrido[3,4-b]indole
CID 59480497
2-[3-[4-[2,6-bis(2-methylpropyl)phenyl]pyrazol-1-yl]phenoxy]-9-(4-methylsulfanyl-2-pyridinyl)carbazole
CID 153413735

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(2-methylpropyl)phenyl]-10-methyl-11-[(8-pyridin-2-yl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)sulfanyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
The IUPAC name of 3-[2,6-bis(2-methylpropyl)phenyl]-10-methyl-11-[(8-pyridin-2-yl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)sulfanyl]-[1,2,4]triazolo[4,3-f]phenanthridine (CID 153411594) is 3-[2,6-bis(2-methylpropyl)phenyl]-10-methyl-11-[(8-pyridin-2-yl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)sulfanyl]-[1,2,4]triazolo[4,3-f]phenanthridine.
What is the SMILES notation for 3-[2,6-bis(2-methylpropyl)phenyl]-10-methyl-11-[(8-pyridin-2-yl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)sulfanyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
The canonical SMILES for 3-[2,6-bis(2-methylpropyl)phenyl]-10-methyl-11-[(8-pyridin-2-yl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)sulfanyl]-[1,2,4]triazolo[4,3-f]phenanthridine is Cc1cc2c3ccccc3n3c(-c4c(CC(C)C)cccc4CC(C)C)nnc3c2cc1Sc1cc2c(cn1)c1ccncc1n2-c1ccccn1.
What is the InChIKey of 3-[2,6-bis(2-methylpropyl)phenyl]-10-methyl-11-[(8-pyridin-2-yl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)sulfanyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
The InChIKey is GQGMRSDKQBRAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39N7S/c1-26(2)19-29-11-10-12-30(20-27(3)4)42(29)44-49-48-43-34-22-39(28(5)21-33(34)31-13-6-7-14-36(31)51(43)44)52-41-23-37-35(24-47-41)32-16-18-45-25-38(32)50(37)40-15-8-9-17-46-40/h6-18,21-27H,19-20H2,1-5H3.
What are the key properties of 3-[2,6-bis(2-methylpropyl)phenyl]-10-methyl-11-[(8-pyridin-2-yl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)sulfanyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
3-[2,6-bis(2-methylpropyl)phenyl]-10-methyl-11-[(8-pyridin-2-yl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)sulfanyl]-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 697.91 g/mol, XLogP of 10.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(2-methylpropyl)phenyl]-10-methyl-11-[(8-pyridin-2-yl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)sulfanyl]-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 153411594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).