2-[1-[5-[2,9-bis(1,3-benzothiazol-2-yl)-5-butyl-7,14-dioxoquinolino[2,3-b]acridin-12-yl]pentyl]pyrrol-2-yl]-9-(1-methylpyrrol-2-yl)-5,12-di(propan-2-yl)quinolino[2,3-b]acridine-7,14-dione

C78H66N8O4S2 — CID 138622568

IUPAC2-[1-[5-[2,9-bis(1,3-benzothiazol-2-yl)-5-butyl-7,14-dioxoquinolino[2,3-b]acridin-12-yl]pentyl]pyrrol-2-yl]-9-(1-methylpyrrol-2-yl)-5,12-di(propan-2-yl)quinolino[2,3-b]acridine-7,14-dione
SMILESCCCCn1c2ccc(-c3nc4ccccc4s3)cc2c(=O)c2cc3c(cc21)c(=O)c1cc(-c2nc4ccccc4s2)ccc1n3CCCCCn1cccc1-c1ccc2c(c1)c(=O)c1cc3c(cc1n2C(C)C)c(=O)c1cc(-c2cccn2C)ccc1n3C(C)C
InChIInChI=1S/C78H66N8O4S2/c1-7-8-35-83-63-28-26-49(77-79-59-18-10-12-22-71(59)91-77)39-51(63)73(87)55-42-68-56(41-67(55)83)74(88)52-40-50(78-80-60-19-11-13-23-72(60)92-78)27-29-64(52)84(68)36-15-9-14-33-82-34-17-21-62(82)48-25-31-66-54(38-48)76(90)58-44-69-57(43-70(58)86(66)46(4)5)75(89)53-37-47(61-20-16-32-81(61)6)24-30-65(53)85(69)45(2)3/h10-13,16-32,34,37-46H,7-9,14-15,33,35-36H2,1-6H3
InChIKeyWZLYYVQUOWPSTG-UHFFFAOYSA-N
MW1243.57 g/mol
LogP18.42
Rot. Bonds15

About 2-[1-[5-[2,9-bis(1,3-benzothiazol-2-yl)-5-butyl-7,14-dioxoquinolino[2,3-b]acridin-12-yl]pentyl]pyrrol-2-yl]-9-(1-methylpyrrol-2-yl)-5,12-di(propan-2-yl)quinolino[2,3-b]acridine-7,14-dione

2-[1-[5-[2,9-bis(1,3-benzothiazol-2-yl)-5-butyl-7,14-dioxoquinolino[2,3-b]acridin-12-yl]pentyl]pyrrol-2-yl]-9-(1-methylpyrrol-2-yl)-5,12-di(propan-2-yl)quinolino[2,3-b]acridine-7,14-dione (PubChem CID 138622568) has the molecular formula C78H66N8O4S2 and a molecular weight of 1243.57 g/mol. Its IUPAC name is 2-[1-[5-[2,9-bis(1,3-benzothiazol-2-yl)-5-butyl-7,14-dioxoquinolino[2,3-b]acridin-12-yl]pentyl]pyrrol-2-yl]-9-(1-methylpyrrol-2-yl)-5,12-di(propan-2-yl)quinolino[2,3-b]acridine-7,14-dione.

Molecular Properties

Compound Name2-[1-[5-[2,9-bis(1,3-benzothiazol-2-yl)-5-butyl-7,14-dioxoquinolino[2,3-b]acridin-12-yl]pentyl]pyrrol-2-yl]-9-(1-methylpyrrol-2-yl)-5,12-di(propan-2-yl)quinolino[2,3-b]acridine-7,14-dione
PubChem CID138622568
Molecular FormulaC78H66N8O4S2
Molecular Weight1243.57 g/mol
Exact Mass1242.46
IUPAC Name2-[1-[5-[2,9-bis(1,3-benzothiazol-2-yl)-5-butyl-7,14-dioxoquinolino[2,3-b]acridin-12-yl]pentyl]pyrrol-2-yl]-9-(1-methylpyrrol-2-yl)-5,12-di(propan-2-yl)quinolino[2,3-b]acridine-7,14-dione
SMILESCCCCn1c2ccc(-c3nc4ccccc4s3)cc2c(=O)c2cc3c(cc21)c(=O)c1cc(-c2nc4ccccc4s2)ccc1n3CCCCCn1cccc1-c1ccc2c(c1)c(=O)c1cc3c(cc1n2C(C)C)c(=O)c1cc(-c2cccn2C)ccc1n3C(C)C
InChIInChI=1S/C78H66N8O4S2/c1-7-8-35-83-63-28-26-49(77-79-59-18-10-12-22-71(59)91-77)39-51(63)73(87)55-42-68-56(41-67(55)83)74(88)52-40-50(78-80-60-19-11-13-23-72(60)92-78)27-29-64(52)84(68)36-15-9-14-33-82-34-17-21-62(82)48-25-31-66-54(38-48)76(90)58-44-69-57(43-70(58)86(66)46(4)5)75(89)53-37-47(61-20-16-32-81(61)6)24-30-65(53)85(69)45(2)3/h10-13,16-32,34,37-46H,7-9,14-15,33,35-36H2,1-6H3
InChIKeyWZLYYVQUOWPSTG-UHFFFAOYSA-N
XLogP18.42
TPSA123.64 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001243.57
LogP ≤ 518.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[1-[5-[2,9-bis(1,3-benzothiazol-2-yl)-5-butyl-7,14-dioxoquinolino[2,3-b]acridin-12-yl]pentyl]pyrrol-2-yl]-9-(1-methylpyrrol-2-yl)-5,12-di(propan-2-yl)quinolino[2,3-b]acridine-7,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[2,9-bis(1,3-benzothiazol-2-yl)-5-butyl-7,14-dioxoquinolino[2,3-b]acridin-12-yl]pentyl]pyrrol-2-yl]-9-(1-methylpyrrol-2-yl)-5,12-di(propan-2-yl)quinolino[2,3-b]acridine-7,14-dione?
The IUPAC name of 2-[1-[5-[2,9-bis(1,3-benzothiazol-2-yl)-5-butyl-7,14-dioxoquinolino[2,3-b]acridin-12-yl]pentyl]pyrrol-2-yl]-9-(1-methylpyrrol-2-yl)-5,12-di(propan-2-yl)quinolino[2,3-b]acridine-7,14-dione (CID 138622568) is 2-[1-[5-[2,9-bis(1,3-benzothiazol-2-yl)-5-butyl-7,14-dioxoquinolino[2,3-b]acridin-12-yl]pentyl]pyrrol-2-yl]-9-(1-methylpyrrol-2-yl)-5,12-di(propan-2-yl)quinolino[2,3-b]acridine-7,14-dione.
What is the SMILES notation for 2-[1-[5-[2,9-bis(1,3-benzothiazol-2-yl)-5-butyl-7,14-dioxoquinolino[2,3-b]acridin-12-yl]pentyl]pyrrol-2-yl]-9-(1-methylpyrrol-2-yl)-5,12-di(propan-2-yl)quinolino[2,3-b]acridine-7,14-dione?
The canonical SMILES for 2-[1-[5-[2,9-bis(1,3-benzothiazol-2-yl)-5-butyl-7,14-dioxoquinolino[2,3-b]acridin-12-yl]pentyl]pyrrol-2-yl]-9-(1-methylpyrrol-2-yl)-5,12-di(propan-2-yl)quinolino[2,3-b]acridine-7,14-dione is CCCCn1c2ccc(-c3nc4ccccc4s3)cc2c(=O)c2cc3c(cc21)c(=O)c1cc(-c2nc4ccccc4s2)ccc1n3CCCCCn1cccc1-c1ccc2c(c1)c(=O)c1cc3c(cc1n2C(C)C)c(=O)c1cc(-c2cccn2C)ccc1n3C(C)C.
What is the InChIKey of 2-[1-[5-[2,9-bis(1,3-benzothiazol-2-yl)-5-butyl-7,14-dioxoquinolino[2,3-b]acridin-12-yl]pentyl]pyrrol-2-yl]-9-(1-methylpyrrol-2-yl)-5,12-di(propan-2-yl)quinolino[2,3-b]acridine-7,14-dione?
The InChIKey is WZLYYVQUOWPSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H66N8O4S2/c1-7-8-35-83-63-28-26-49(77-79-59-18-10-12-22-71(59)91-77)39-51(63)73(87)55-42-68-56(41-67(55)83)74(88)52-40-50(78-80-60-19-11-13-23-72(60)92-78)27-29-64(52)84(68)36-15-9-14-33-82-34-17-21-62(82)48-25-31-66-54(38-48)76(90)58-44-69-57(43-70(58)86(66)46(4)5)75(89)53-37-47(61-20-16-32-81(61)6)24-30-65(53)85(69)45(2)3/h10-13,16-32,34,37-46H,7-9,14-15,33,35-36H2,1-6H3.
What are the key properties of 2-[1-[5-[2,9-bis(1,3-benzothiazol-2-yl)-5-butyl-7,14-dioxoquinolino[2,3-b]acridin-12-yl]pentyl]pyrrol-2-yl]-9-(1-methylpyrrol-2-yl)-5,12-di(propan-2-yl)quinolino[2,3-b]acridine-7,14-dione?
2-[1-[5-[2,9-bis(1,3-benzothiazol-2-yl)-5-butyl-7,14-dioxoquinolino[2,3-b]acridin-12-yl]pentyl]pyrrol-2-yl]-9-(1-methylpyrrol-2-yl)-5,12-di(propan-2-yl)quinolino[2,3-b]acridine-7,14-dione has a molecular weight of 1243.57 g/mol, XLogP of 18.42, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[2,9-bis(1,3-benzothiazol-2-yl)-5-butyl-7,14-dioxoquinolino[2,3-b]acridin-12-yl]pentyl]pyrrol-2-yl]-9-(1-methylpyrrol-2-yl)-5,12-di(propan-2-yl)quinolino[2,3-b]acridine-7,14-dione is sourced from PubChem (CID 138622568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).