9,9-diphenyl-2-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylxanthene

C54H34O — CID 170018464

IUPAC9,9-diphenyl-2-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylxanthene
SMILESc1ccc(C2(c3ccccc3)c3ccccc3Oc3ccc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5cccc6cccc4c56)cc32)cc1
InChIInChI=1S/C54H34O/c1-3-18-37(19-4-1)53(38-20-5-2-6-21-38)45-28-11-12-31-49(45)55-50-33-32-36(34-48(50)53)39-24-15-30-47-52(39)42-23-8-10-27-44(42)54(47)43-26-9-7-22-40(43)41-25-13-16-35-17-14-29-46(54)51(35)41/h1-34H
InChIKeyBWWUDHGCNZAOJP-UHFFFAOYSA-N
MW698.87 g/mol
LogP13.34
Rot. Bonds3

About 9,9-diphenyl-2-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylxanthene

9,9-diphenyl-2-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylxanthene (PubChem CID 170018464) has the molecular formula C54H34O and a molecular weight of 698.87 g/mol. Its IUPAC name is 9,9-diphenyl-2-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylxanthene.

Molecular Properties

Compound Name9,9-diphenyl-2-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylxanthene
PubChem CID170018464
Molecular FormulaC54H34O
Molecular Weight698.87 g/mol
Exact Mass698.26
IUPAC Name9,9-diphenyl-2-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylxanthene
SMILESc1ccc(C2(c3ccccc3)c3ccccc3Oc3ccc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5cccc6cccc4c56)cc32)cc1
InChIInChI=1S/C54H34O/c1-3-18-37(19-4-1)53(38-20-5-2-6-21-38)45-28-11-12-31-49(45)55-50-33-32-36(34-48(50)53)39-24-15-30-47-52(39)42-23-8-10-27-44(42)54(47)43-26-9-7-22-40(43)41-25-13-16-35-17-14-29-46(54)51(35)41/h1-34H
InChIKeyBWWUDHGCNZAOJP-UHFFFAOYSA-N
XLogP13.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.87
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

9,9-diphenyl-2-(9,9'-spirobi[fluorene]-4'-yl)xanthene
CID 170017230
2'-(9,9-diphenylfluoren-4-yl)spiro[fluorene-9,9'-xanthene]
CID 170018800
2'-[9,9-bis(3-tert-butylphenyl)fluoren-4-yl]spiro[fluorene-9,9'-xanthene]
CID 170037301
2'-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]
CID 170018367
9,9-diphenyl-2-(9,9'-spirobi[fluorene]-2-yl)xanthene
CID 170017165
9-methyl-9-phenyl-2-(9,9'-spirobi[fluorene]-4'-yl)xanthene
CID 170019693
2'-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-4-ylspiro[fluorene-9,9'-xanthene]
CID 170037298
9-methyl-9-phenyl-2-spiro[benzo[b]fluorene-11,9'-fluorene]-4'-ylxanthene
CID 170020051
2'-spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene]-4-ylspiro[fluorene-9,9'-xanthene]
CID 170037300
2-spiro[benzo[c]fluorene-7,9'-fluorene]-4'-ylspiro[fluorene-9,9'-xanthene]
CID 177126728
N-[4-(9,9-diphenylfluoren-4-yl)phenyl]-N-spiro[fluorene-9,9'-xanthene]-4-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138475861
9,9-diphenyl-1-spiro[benzo[c]fluorene-7,9'-fluorene]-2'-ylxanthene
CID 170017292

Frequently Asked Questions

What is the IUPAC name of 9,9-diphenyl-2-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylxanthene?
The IUPAC name of 9,9-diphenyl-2-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylxanthene (CID 170018464) is 9,9-diphenyl-2-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylxanthene.
What is the SMILES notation for 9,9-diphenyl-2-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylxanthene?
The canonical SMILES for 9,9-diphenyl-2-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylxanthene is c1ccc(C2(c3ccccc3)c3ccccc3Oc3ccc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5cccc6cccc4c56)cc32)cc1.
What is the InChIKey of 9,9-diphenyl-2-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylxanthene?
The InChIKey is BWWUDHGCNZAOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34O/c1-3-18-37(19-4-1)53(38-20-5-2-6-21-38)45-28-11-12-31-49(45)55-50-33-32-36(34-48(50)53)39-24-15-30-47-52(39)42-23-8-10-27-44(42)54(47)43-26-9-7-22-40(43)41-25-13-16-35-17-14-29-46(54)51(35)41/h1-34H.
What are the key properties of 9,9-diphenyl-2-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylxanthene?
9,9-diphenyl-2-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylxanthene has a molecular weight of 698.87 g/mol, XLogP of 13.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-diphenyl-2-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylxanthene is sourced from PubChem (CID 170018464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).