ethane;19-[9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-3-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene

C59H38N4OS — CID 145354098

IUPACethane;19-[9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-3-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene
SMILESCC.c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc(-c6ccc7sc8c9cccc%10c9c(cc8c7c6)-c6cccnc6O%10)ccc54)nc4c3ccc3ccccc34)cc2)cc1
InChIInChI=1S/C57H32N4OS.C2H6/c1-2-10-33(11-3-1)34-19-21-36(22-20-34)53-43-26-23-35-12-4-5-13-39(35)54(43)60-57(59-53)61-48-17-7-6-14-40(48)44-30-37(24-27-49(44)61)38-25-28-51-45(31-38)47-32-46-41-16-9-29-58-56(41)62-50-18-8-15-42(52(46)50)55(47)63-51;1-2/h1-32H;1-2H3
InChIKeyQIMDCTBRGRVWIM-UHFFFAOYSA-N
MW851.05 g/mol
LogP16.60
Rot. Bonds4

About ethane;19-[9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-3-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene

ethane;19-[9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-3-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene (PubChem CID 145354098) has the molecular formula C59H38N4OS and a molecular weight of 851.05 g/mol. Its IUPAC name is ethane;19-[9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-3-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene.

Molecular Properties

Compound Nameethane;19-[9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-3-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene
PubChem CID145354098
Molecular FormulaC59H38N4OS
Molecular Weight851.05 g/mol
Exact Mass850.28
IUPAC Nameethane;19-[9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-3-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene
SMILESCC.c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc(-c6ccc7sc8c9cccc%10c9c(cc8c7c6)-c6cccnc6O%10)ccc54)nc4c3ccc3ccccc34)cc2)cc1
InChIInChI=1S/C57H32N4OS.C2H6/c1-2-10-33(11-3-1)34-19-21-36(22-20-34)53-43-26-23-35-12-4-5-13-39(35)54(43)60-57(59-53)61-48-17-7-6-14-40(48)44-30-37(24-27-49(44)61)38-25-28-51-45(31-38)47-32-46-41-16-9-29-58-56(41)62-50-18-8-15-42(52(46)50)55(47)63-51;1-2/h1-32H;1-2H3
InChIKeyQIMDCTBRGRVWIM-UHFFFAOYSA-N
XLogP16.60
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.05
LogP ≤ 516.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;19-[9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-3-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;19-[9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-3-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene?
The IUPAC name of ethane;19-[9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-3-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene (CID 145354098) is ethane;19-[9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-3-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene.
What is the SMILES notation for ethane;19-[9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-3-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene?
The canonical SMILES for ethane;19-[9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-3-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene is CC.c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5cc(-c6ccc7sc8c9cccc%10c9c(cc8c7c6)-c6cccnc6O%10)ccc54)nc4c3ccc3ccccc34)cc2)cc1.
What is the InChIKey of ethane;19-[9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-3-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene?
The InChIKey is QIMDCTBRGRVWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H32N4OS.C2H6/c1-2-10-33(11-3-1)34-19-21-36(22-20-34)53-43-26-23-35-12-4-5-13-39(35)54(43)60-57(59-53)61-48-17-7-6-14-40(48)44-30-37(24-27-49(44)61)38-25-28-51-45(31-38)47-32-46-41-16-9-29-58-56(41)62-50-18-8-15-42(52(46)50)55(47)63-51;1-2/h1-32H;1-2H3.
What are the key properties of ethane;19-[9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-3-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene?
ethane;19-[9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-3-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene has a molecular weight of 851.05 g/mol, XLogP of 16.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;19-[9-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]carbazol-3-yl]-8-oxa-15-thia-6-azahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2(7),3,5,9,11,13,16(21),17,19,22-undecaene is sourced from PubChem (CID 145354098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).