2-[4-[7-(4-cyclohexa-1,3-dien-1-ylphenyl)-5,6-dimethyl-4-[3-[1-[2-(2'-methyl-9,9'-spirobi[fluorene]-3'-yl)phenyl]butan-2-yl]phenyl]-4,5-dihydro-1H-1,3-diazepin-2-yl]phenyl]phenol

C73H62N2O — CID 162363303

IUPAC2-[4-[7-(4-cyclohexa-1,3-dien-1-ylphenyl)-5,6-dimethyl-4-[3-[1-[2-(2'-methyl-9,9'-spirobi[fluorene]-3'-yl)phenyl]butan-2-yl]phenyl]-4,5-dihydro-1H-1,3-diazepin-2-yl]phenyl]phenol
SMILESCCC(Cc1ccccc1-c1cc2c(cc1C)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1cccc(C2N=C(c3ccc(-c4ccccc4O)cc3)NC(c3ccc(C4=CC=CCC4)cc3)=C(C)C2C)c1
InChIInChI=1S/C73H62N2O/c1-5-49(43-56-22-9-10-25-58(56)63-45-64-62-29-13-17-32-67(62)73(68(64)42-46(63)2)65-30-15-11-27-60(65)61-28-12-16-31-66(61)73)55-23-19-24-57(44-55)71-48(4)47(3)70(53-38-34-51(35-39-53)50-20-7-6-8-21-50)74-72(75-71)54-40-36-52(37-41-54)59-26-14-18-33-69(59)76/h6-7,9-20,22-42,44-45,48-49,71,76H,5,8,21,43H2,1-4H3,(H,74,75)
InChIKeyYSIIWBYGQNGOAG-UHFFFAOYSA-N
MW983.31 g/mol
LogP18.01
Rot. Bonds10

About 2-[4-[7-(4-cyclohexa-1,3-dien-1-ylphenyl)-5,6-dimethyl-4-[3-[1-[2-(2'-methyl-9,9'-spirobi[fluorene]-3'-yl)phenyl]butan-2-yl]phenyl]-4,5-dihydro-1H-1,3-diazepin-2-yl]phenyl]phenol

2-[4-[7-(4-cyclohexa-1,3-dien-1-ylphenyl)-5,6-dimethyl-4-[3-[1-[2-(2'-methyl-9,9'-spirobi[fluorene]-3'-yl)phenyl]butan-2-yl]phenyl]-4,5-dihydro-1H-1,3-diazepin-2-yl]phenyl]phenol (PubChem CID 162363303) has the molecular formula C73H62N2O and a molecular weight of 983.31 g/mol. Its IUPAC name is 2-[4-[7-(4-cyclohexa-1,3-dien-1-ylphenyl)-5,6-dimethyl-4-[3-[1-[2-(2'-methyl-9,9'-spirobi[fluorene]-3'-yl)phenyl]butan-2-yl]phenyl]-4,5-dihydro-1H-1,3-diazepin-2-yl]phenyl]phenol.

Molecular Properties

Compound Name2-[4-[7-(4-cyclohexa-1,3-dien-1-ylphenyl)-5,6-dimethyl-4-[3-[1-[2-(2'-methyl-9,9'-spirobi[fluorene]-3'-yl)phenyl]butan-2-yl]phenyl]-4,5-dihydro-1H-1,3-diazepin-2-yl]phenyl]phenol
PubChem CID162363303
Molecular FormulaC73H62N2O
Molecular Weight983.31 g/mol
Exact Mass982.49
IUPAC Name2-[4-[7-(4-cyclohexa-1,3-dien-1-ylphenyl)-5,6-dimethyl-4-[3-[1-[2-(2'-methyl-9,9'-spirobi[fluorene]-3'-yl)phenyl]butan-2-yl]phenyl]-4,5-dihydro-1H-1,3-diazepin-2-yl]phenyl]phenol
SMILESCCC(Cc1ccccc1-c1cc2c(cc1C)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1cccc(C2N=C(c3ccc(-c4ccccc4O)cc3)NC(c3ccc(C4=CC=CCC4)cc3)=C(C)C2C)c1
InChIInChI=1S/C73H62N2O/c1-5-49(43-56-22-9-10-25-58(56)63-45-64-62-29-13-17-32-67(62)73(68(64)42-46(63)2)65-30-15-11-27-60(65)61-28-12-16-31-66(61)73)55-23-19-24-57(44-55)71-48(4)47(3)70(53-38-34-51(35-39-53)50-20-7-6-8-21-50)74-72(75-71)54-40-36-52(37-41-54)59-26-14-18-33-69(59)76/h6-7,9-20,22-42,44-45,48-49,71,76H,5,8,21,43H2,1-4H3,(H,74,75)
InChIKeyYSIIWBYGQNGOAG-UHFFFAOYSA-N
XLogP18.01
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.31
LogP ≤ 518.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-[7-(4-cyclohexa-1,3-dien-1-ylphenyl)-5,6-dimethyl-4-[3-[1-[2-(2'-methyl-9,9'-spirobi[fluorene]-3'-yl)phenyl]butan-2-yl]phenyl]-4,5-dihydro-1H-1,3-diazepin-2-yl]phenyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(4-cyclohexa-1,3-dien-1-ylphenyl)-5,6-dimethyl-4-[3-[1-[2-(2'-methyl-9,9'-spirobi[fluorene]-3'-yl)phenyl]butan-2-yl]phenyl]-4,5-dihydro-1H-1,3-diazepin-2-yl]phenyl]phenol?
The IUPAC name of 2-[4-[7-(4-cyclohexa-1,3-dien-1-ylphenyl)-5,6-dimethyl-4-[3-[1-[2-(2'-methyl-9,9'-spirobi[fluorene]-3'-yl)phenyl]butan-2-yl]phenyl]-4,5-dihydro-1H-1,3-diazepin-2-yl]phenyl]phenol (CID 162363303) is 2-[4-[7-(4-cyclohexa-1,3-dien-1-ylphenyl)-5,6-dimethyl-4-[3-[1-[2-(2'-methyl-9,9'-spirobi[fluorene]-3'-yl)phenyl]butan-2-yl]phenyl]-4,5-dihydro-1H-1,3-diazepin-2-yl]phenyl]phenol.
What is the SMILES notation for 2-[4-[7-(4-cyclohexa-1,3-dien-1-ylphenyl)-5,6-dimethyl-4-[3-[1-[2-(2'-methyl-9,9'-spirobi[fluorene]-3'-yl)phenyl]butan-2-yl]phenyl]-4,5-dihydro-1H-1,3-diazepin-2-yl]phenyl]phenol?
The canonical SMILES for 2-[4-[7-(4-cyclohexa-1,3-dien-1-ylphenyl)-5,6-dimethyl-4-[3-[1-[2-(2'-methyl-9,9'-spirobi[fluorene]-3'-yl)phenyl]butan-2-yl]phenyl]-4,5-dihydro-1H-1,3-diazepin-2-yl]phenyl]phenol is CCC(Cc1ccccc1-c1cc2c(cc1C)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1cccc(C2N=C(c3ccc(-c4ccccc4O)cc3)NC(c3ccc(C4=CC=CCC4)cc3)=C(C)C2C)c1.
What is the InChIKey of 2-[4-[7-(4-cyclohexa-1,3-dien-1-ylphenyl)-5,6-dimethyl-4-[3-[1-[2-(2'-methyl-9,9'-spirobi[fluorene]-3'-yl)phenyl]butan-2-yl]phenyl]-4,5-dihydro-1H-1,3-diazepin-2-yl]phenyl]phenol?
The InChIKey is YSIIWBYGQNGOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H62N2O/c1-5-49(43-56-22-9-10-25-58(56)63-45-64-62-29-13-17-32-67(62)73(68(64)42-46(63)2)65-30-15-11-27-60(65)61-28-12-16-31-66(61)73)55-23-19-24-57(44-55)71-48(4)47(3)70(53-38-34-51(35-39-53)50-20-7-6-8-21-50)74-72(75-71)54-40-36-52(37-41-54)59-26-14-18-33-69(59)76/h6-7,9-20,22-42,44-45,48-49,71,76H,5,8,21,43H2,1-4H3,(H,74,75).
What are the key properties of 2-[4-[7-(4-cyclohexa-1,3-dien-1-ylphenyl)-5,6-dimethyl-4-[3-[1-[2-(2'-methyl-9,9'-spirobi[fluorene]-3'-yl)phenyl]butan-2-yl]phenyl]-4,5-dihydro-1H-1,3-diazepin-2-yl]phenyl]phenol?
2-[4-[7-(4-cyclohexa-1,3-dien-1-ylphenyl)-5,6-dimethyl-4-[3-[1-[2-(2'-methyl-9,9'-spirobi[fluorene]-3'-yl)phenyl]butan-2-yl]phenyl]-4,5-dihydro-1H-1,3-diazepin-2-yl]phenyl]phenol has a molecular weight of 983.31 g/mol, XLogP of 18.01, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-(4-cyclohexa-1,3-dien-1-ylphenyl)-5,6-dimethyl-4-[3-[1-[2-(2'-methyl-9,9'-spirobi[fluorene]-3'-yl)phenyl]butan-2-yl]phenyl]-4,5-dihydro-1H-1,3-diazepin-2-yl]phenyl]phenol is sourced from PubChem (CID 162363303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).