5-[9-(9,9-dimethylacridin-10-yl)-3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-yl]-10-phenylphenazine

C61H41N3S — CID 154600433

IUPAC5-[9-(9,9-dimethylacridin-10-yl)-3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-yl]-10-phenylphenazine
SMILESCC1(C)c2ccccc2N(c2ccc3cc4sc5c(ccc6c7ccc(N8c9ccccc9N(c9ccccc9)c9ccccc98)cc7c7ccccc7c65)c4cc3c2)c2ccccc21
InChIInChI=1S/C61H41N3S/c1-61(2)50-20-8-10-22-52(50)63(53-23-11-9-21-51(53)61)41-29-28-38-36-58-49(35-39(38)34-41)47-33-32-46-44-31-30-42(37-48(44)43-18-6-7-19-45(43)59(46)60(47)65-58)64-56-26-14-12-24-54(56)62(40-16-4-3-5-17-40)55-25-13-15-27-57(55)64/h3-37H,1-2H3
InChIKeyLUPCCLGOHAFFNX-UHFFFAOYSA-N
MW848.09 g/mol
LogP18.03
Rot. Bonds3

About 5-[9-(9,9-dimethylacridin-10-yl)-3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-yl]-10-phenylphenazine

5-[9-(9,9-dimethylacridin-10-yl)-3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-yl]-10-phenylphenazine (PubChem CID 154600433) has the molecular formula C61H41N3S and a molecular weight of 848.09 g/mol. Its IUPAC name is 5-[9-(9,9-dimethylacridin-10-yl)-3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-yl]-10-phenylphenazine.

Molecular Properties

Compound Name5-[9-(9,9-dimethylacridin-10-yl)-3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-yl]-10-phenylphenazine
PubChem CID154600433
Molecular FormulaC61H41N3S
Molecular Weight848.09 g/mol
Exact Mass847.30
IUPAC Name5-[9-(9,9-dimethylacridin-10-yl)-3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-yl]-10-phenylphenazine
SMILESCC1(C)c2ccccc2N(c2ccc3cc4sc5c(ccc6c7ccc(N8c9ccccc9N(c9ccccc9)c9ccccc98)cc7c7ccccc7c65)c4cc3c2)c2ccccc21
InChIInChI=1S/C61H41N3S/c1-61(2)50-20-8-10-22-52(50)63(53-23-11-9-21-51(53)61)41-29-28-38-36-58-49(35-39(38)34-41)47-33-32-46-44-31-30-42(37-48(44)43-18-6-7-19-45(43)59(46)60(47)65-58)64-56-26-14-12-24-54(56)62(40-16-4-3-5-17-40)55-25-13-15-27-57(55)64/h3-37H,1-2H3
InChIKeyLUPCCLGOHAFFNX-UHFFFAOYSA-N
XLogP18.03
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.09
LogP ≤ 518.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[9-(9,9-dimethylacridin-10-yl)-3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-yl]-10-phenylphenazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[9-(9,9-dimethylacridin-10-yl)-3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-yl]-10-phenylphenazine?
The IUPAC name of 5-[9-(9,9-dimethylacridin-10-yl)-3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-yl]-10-phenylphenazine (CID 154600433) is 5-[9-(9,9-dimethylacridin-10-yl)-3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-yl]-10-phenylphenazine.
What is the SMILES notation for 5-[9-(9,9-dimethylacridin-10-yl)-3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-yl]-10-phenylphenazine?
The canonical SMILES for 5-[9-(9,9-dimethylacridin-10-yl)-3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-yl]-10-phenylphenazine is CC1(C)c2ccccc2N(c2ccc3cc4sc5c(ccc6c7ccc(N8c9ccccc9N(c9ccccc9)c9ccccc98)cc7c7ccccc7c65)c4cc3c2)c2ccccc21.
What is the InChIKey of 5-[9-(9,9-dimethylacridin-10-yl)-3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-yl]-10-phenylphenazine?
The InChIKey is LUPCCLGOHAFFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H41N3S/c1-61(2)50-20-8-10-22-52(50)63(53-23-11-9-21-51(53)61)41-29-28-38-36-58-49(35-39(38)34-41)47-33-32-46-44-31-30-42(37-48(44)43-18-6-7-19-45(43)59(46)60(47)65-58)64-56-26-14-12-24-54(56)62(40-16-4-3-5-17-40)55-25-13-15-27-57(55)64/h3-37H,1-2H3.
What are the key properties of 5-[9-(9,9-dimethylacridin-10-yl)-3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-yl]-10-phenylphenazine?
5-[9-(9,9-dimethylacridin-10-yl)-3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-yl]-10-phenylphenazine has a molecular weight of 848.09 g/mol, XLogP of 18.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-(9,9-dimethylacridin-10-yl)-3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-yl]-10-phenylphenazine is sourced from PubChem (CID 154600433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).