2-[(E)-2-[2,5-bis(benzo[c]carbazol-7-yl)-4-[(E)-prop-1-enyl]phenyl]ethenyl]-5,12-dihexyl-9-methylquinolino[2,3-b]acridine-7,14-dione

C76H66N4O2 — CID 20710144

IUPAC2-[(E)-2-[2,5-bis(benzo[c]carbazol-7-yl)-4-[(E)-prop-1-enyl]phenyl]ethenyl]-5,12-dihexyl-9-methylquinolino[2,3-b]acridine-7,14-dione
SMILESC/C=C/c1cc(-n2c3ccccc3c3c4ccccc4ccc32)c(/C=C/c2ccc3c(c2)c(=O)c2cc4c(cc2n3CCCCCC)c(=O)c2cc(C)ccc2n4CCCCCC)cc1-n1c2ccccc2c2c3ccccc3ccc21
InChIInChI=1S/C76H66N4O2/c1-5-8-10-20-41-77-63-37-31-49(4)43-59(63)75(81)61-47-72-62(48-71(61)77)76(82)60-44-50(33-38-64(60)78(72)42-21-11-9-6-2)32-34-54-46-69(79-65-29-18-16-27-57(65)73-55-25-14-12-23-51(55)35-39-67(73)79)53(22-7-3)45-70(54)80-66-30-19-17-28-58(66)74-56-26-15-13-24-52(56)36-40-68(74)80/h7,12-19,22-40,43-48H,5-6,8-11,20-21,41-42H2,1-4H3/b22-7+,34-32+
InChIKeyPDXKRTOOGVENOD-DGVYXYDHSA-N
MW1067.39 g/mol
LogP19.80
Rot. Bonds15

About 2-[(E)-2-[2,5-bis(benzo[c]carbazol-7-yl)-4-[(E)-prop-1-enyl]phenyl]ethenyl]-5,12-dihexyl-9-methylquinolino[2,3-b]acridine-7,14-dione

2-[(E)-2-[2,5-bis(benzo[c]carbazol-7-yl)-4-[(E)-prop-1-enyl]phenyl]ethenyl]-5,12-dihexyl-9-methylquinolino[2,3-b]acridine-7,14-dione (PubChem CID 20710144) has the molecular formula C76H66N4O2 and a molecular weight of 1067.39 g/mol. Its IUPAC name is 2-[(E)-2-[2,5-bis(benzo[c]carbazol-7-yl)-4-[(E)-prop-1-enyl]phenyl]ethenyl]-5,12-dihexyl-9-methylquinolino[2,3-b]acridine-7,14-dione.

Molecular Properties

Compound Name2-[(E)-2-[2,5-bis(benzo[c]carbazol-7-yl)-4-[(E)-prop-1-enyl]phenyl]ethenyl]-5,12-dihexyl-9-methylquinolino[2,3-b]acridine-7,14-dione
PubChem CID20710144
Molecular FormulaC76H66N4O2
Molecular Weight1067.39 g/mol
Exact Mass1066.52
IUPAC Name2-[(E)-2-[2,5-bis(benzo[c]carbazol-7-yl)-4-[(E)-prop-1-enyl]phenyl]ethenyl]-5,12-dihexyl-9-methylquinolino[2,3-b]acridine-7,14-dione
SMILESC/C=C/c1cc(-n2c3ccccc3c3c4ccccc4ccc32)c(/C=C/c2ccc3c(c2)c(=O)c2cc4c(cc2n3CCCCCC)c(=O)c2cc(C)ccc2n4CCCCCC)cc1-n1c2ccccc2c2c3ccccc3ccc21
InChIInChI=1S/C76H66N4O2/c1-5-8-10-20-41-77-63-37-31-49(4)43-59(63)75(81)61-47-72-62(48-71(61)77)76(82)60-44-50(33-38-64(60)78(72)42-21-11-9-6-2)32-34-54-46-69(79-65-29-18-16-27-57(65)73-55-25-14-12-23-51(55)35-39-67(73)79)53(22-7-3)45-70(54)80-66-30-19-17-28-58(66)74-56-26-15-13-24-52(56)36-40-68(74)80/h7,12-19,22-40,43-48H,5-6,8-11,20-21,41-42H2,1-4H3/b22-7+,34-32+
InChIKeyPDXKRTOOGVENOD-DGVYXYDHSA-N
XLogP19.80
TPSA53.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.39
LogP ≤ 519.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[2,5-bis(benzo[c]carbazol-7-yl)-4-[(E)-prop-1-enyl]phenyl]ethenyl]-5,12-dihexyl-9-methylquinolino[2,3-b]acridine-7,14-dione?
The IUPAC name of 2-[(E)-2-[2,5-bis(benzo[c]carbazol-7-yl)-4-[(E)-prop-1-enyl]phenyl]ethenyl]-5,12-dihexyl-9-methylquinolino[2,3-b]acridine-7,14-dione (CID 20710144) is 2-[(E)-2-[2,5-bis(benzo[c]carbazol-7-yl)-4-[(E)-prop-1-enyl]phenyl]ethenyl]-5,12-dihexyl-9-methylquinolino[2,3-b]acridine-7,14-dione.
What is the SMILES notation for 2-[(E)-2-[2,5-bis(benzo[c]carbazol-7-yl)-4-[(E)-prop-1-enyl]phenyl]ethenyl]-5,12-dihexyl-9-methylquinolino[2,3-b]acridine-7,14-dione?
The canonical SMILES for 2-[(E)-2-[2,5-bis(benzo[c]carbazol-7-yl)-4-[(E)-prop-1-enyl]phenyl]ethenyl]-5,12-dihexyl-9-methylquinolino[2,3-b]acridine-7,14-dione is C/C=C/c1cc(-n2c3ccccc3c3c4ccccc4ccc32)c(/C=C/c2ccc3c(c2)c(=O)c2cc4c(cc2n3CCCCCC)c(=O)c2cc(C)ccc2n4CCCCCC)cc1-n1c2ccccc2c2c3ccccc3ccc21.
What is the InChIKey of 2-[(E)-2-[2,5-bis(benzo[c]carbazol-7-yl)-4-[(E)-prop-1-enyl]phenyl]ethenyl]-5,12-dihexyl-9-methylquinolino[2,3-b]acridine-7,14-dione?
The InChIKey is PDXKRTOOGVENOD-DGVYXYDHSA-N. The full InChI is InChI=1S/C76H66N4O2/c1-5-8-10-20-41-77-63-37-31-49(4)43-59(63)75(81)61-47-72-62(48-71(61)77)76(82)60-44-50(33-38-64(60)78(72)42-21-11-9-6-2)32-34-54-46-69(79-65-29-18-16-27-57(65)73-55-25-14-12-23-51(55)35-39-67(73)79)53(22-7-3)45-70(54)80-66-30-19-17-28-58(66)74-56-26-15-13-24-52(56)36-40-68(74)80/h7,12-19,22-40,43-48H,5-6,8-11,20-21,41-42H2,1-4H3/b22-7+,34-32+.
What are the key properties of 2-[(E)-2-[2,5-bis(benzo[c]carbazol-7-yl)-4-[(E)-prop-1-enyl]phenyl]ethenyl]-5,12-dihexyl-9-methylquinolino[2,3-b]acridine-7,14-dione?
2-[(E)-2-[2,5-bis(benzo[c]carbazol-7-yl)-4-[(E)-prop-1-enyl]phenyl]ethenyl]-5,12-dihexyl-9-methylquinolino[2,3-b]acridine-7,14-dione has a molecular weight of 1067.39 g/mol, XLogP of 19.80, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[2,5-bis(benzo[c]carbazol-7-yl)-4-[(E)-prop-1-enyl]phenyl]ethenyl]-5,12-dihexyl-9-methylquinolino[2,3-b]acridine-7,14-dione is sourced from PubChem (CID 20710144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).