8-[1,2-bis(1,3-benzodithiol-2-ylidene)-2-(3,3-diphenylbenzo[f]chromen-8-yl)ethyl]-3,3-diphenylbenzo[f]chromene

C66H42O2S4 — CID 101369749

IUPAC8-[1,2-bis(1,3-benzodithiol-2-ylidene)-2-(3,3-diphenylbenzo[f]chromen-8-yl)ethyl]-3,3-diphenylbenzo[f]chromene
SMILESC1=CC(c2ccccc2)(c2ccccc2)Oc2ccc3cc(C(=C4Sc5ccccc5S4)C(=C4Sc5ccccc5S4)c4ccc5c6c(ccc5c4)OC(c4ccccc4)(c4ccccc4)C=C6)ccc3c21
InChIInChI=1S/C66H42O2S4/c1-5-17-47(18-6-1)65(48-19-7-2-8-20-48)39-37-53-51-33-29-45(41-43(51)31-35-55(53)67-65)61(63-69-57-25-13-14-26-58(57)70-63)62(64-71-59-27-15-16-28-60(59)72-64)46-30-34-52-44(42-46)32-36-56-54(52)38-40-66(68-56,49-21-9-3-10-22-49)50-23-11-4-12-24-50/h1-42H
InChIKeyJVXBNKFIYRADFM-UHFFFAOYSA-N
MW995.33 g/mol
LogP18.53
Rot. Bonds7

About 8-[1,2-bis(1,3-benzodithiol-2-ylidene)-2-(3,3-diphenylbenzo[f]chromen-8-yl)ethyl]-3,3-diphenylbenzo[f]chromene

8-[1,2-bis(1,3-benzodithiol-2-ylidene)-2-(3,3-diphenylbenzo[f]chromen-8-yl)ethyl]-3,3-diphenylbenzo[f]chromene (PubChem CID 101369749) has the molecular formula C66H42O2S4 and a molecular weight of 995.33 g/mol. Its IUPAC name is 8-[1,2-bis(1,3-benzodithiol-2-ylidene)-2-(3,3-diphenylbenzo[f]chromen-8-yl)ethyl]-3,3-diphenylbenzo[f]chromene.

Molecular Properties

Compound Name8-[1,2-bis(1,3-benzodithiol-2-ylidene)-2-(3,3-diphenylbenzo[f]chromen-8-yl)ethyl]-3,3-diphenylbenzo[f]chromene
PubChem CID101369749
Molecular FormulaC66H42O2S4
Molecular Weight995.33 g/mol
Exact Mass994.21
IUPAC Name8-[1,2-bis(1,3-benzodithiol-2-ylidene)-2-(3,3-diphenylbenzo[f]chromen-8-yl)ethyl]-3,3-diphenylbenzo[f]chromene
SMILESC1=CC(c2ccccc2)(c2ccccc2)Oc2ccc3cc(C(=C4Sc5ccccc5S4)C(=C4Sc5ccccc5S4)c4ccc5c6c(ccc5c4)OC(c4ccccc4)(c4ccccc4)C=C6)ccc3c21
InChIInChI=1S/C66H42O2S4/c1-5-17-47(18-6-1)65(48-19-7-2-8-20-48)39-37-53-51-33-29-45(41-43(51)31-35-55(53)67-65)61(63-69-57-25-13-14-26-58(57)70-63)62(64-71-59-27-15-16-28-60(59)72-64)46-30-34-52-44(42-46)32-36-56-54(52)38-40-66(68-56,49-21-9-3-10-22-49)50-23-11-4-12-24-50/h1-42H
InChIKeyJVXBNKFIYRADFM-UHFFFAOYSA-N
XLogP18.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.33
LogP ≤ 518.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[1,2-bis(1,3-benzodithiol-2-ylidene)-2-(3,3-diphenylbenzo[f]chromen-8-yl)ethyl]-3,3-diphenylbenzo[f]chromene?
The IUPAC name of 8-[1,2-bis(1,3-benzodithiol-2-ylidene)-2-(3,3-diphenylbenzo[f]chromen-8-yl)ethyl]-3,3-diphenylbenzo[f]chromene (CID 101369749) is 8-[1,2-bis(1,3-benzodithiol-2-ylidene)-2-(3,3-diphenylbenzo[f]chromen-8-yl)ethyl]-3,3-diphenylbenzo[f]chromene.
What is the SMILES notation for 8-[1,2-bis(1,3-benzodithiol-2-ylidene)-2-(3,3-diphenylbenzo[f]chromen-8-yl)ethyl]-3,3-diphenylbenzo[f]chromene?
The canonical SMILES for 8-[1,2-bis(1,3-benzodithiol-2-ylidene)-2-(3,3-diphenylbenzo[f]chromen-8-yl)ethyl]-3,3-diphenylbenzo[f]chromene is C1=CC(c2ccccc2)(c2ccccc2)Oc2ccc3cc(C(=C4Sc5ccccc5S4)C(=C4Sc5ccccc5S4)c4ccc5c6c(ccc5c4)OC(c4ccccc4)(c4ccccc4)C=C6)ccc3c21.
What is the InChIKey of 8-[1,2-bis(1,3-benzodithiol-2-ylidene)-2-(3,3-diphenylbenzo[f]chromen-8-yl)ethyl]-3,3-diphenylbenzo[f]chromene?
The InChIKey is JVXBNKFIYRADFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H42O2S4/c1-5-17-47(18-6-1)65(48-19-7-2-8-20-48)39-37-53-51-33-29-45(41-43(51)31-35-55(53)67-65)61(63-69-57-25-13-14-26-58(57)70-63)62(64-71-59-27-15-16-28-60(59)72-64)46-30-34-52-44(42-46)32-36-56-54(52)38-40-66(68-56,49-21-9-3-10-22-49)50-23-11-4-12-24-50/h1-42H.
What are the key properties of 8-[1,2-bis(1,3-benzodithiol-2-ylidene)-2-(3,3-diphenylbenzo[f]chromen-8-yl)ethyl]-3,3-diphenylbenzo[f]chromene?
8-[1,2-bis(1,3-benzodithiol-2-ylidene)-2-(3,3-diphenylbenzo[f]chromen-8-yl)ethyl]-3,3-diphenylbenzo[f]chromene has a molecular weight of 995.33 g/mol, XLogP of 18.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1,2-bis(1,3-benzodithiol-2-ylidene)-2-(3,3-diphenylbenzo[f]chromen-8-yl)ethyl]-3,3-diphenylbenzo[f]chromene is sourced from PubChem (CID 101369749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).