[9-methyl-2-prop-2-ynoxy-7-[4-[tris[4-[9,9-bis(hydroxymethyl)-7-prop-2-ynoxyfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-yl]methanol

C97H76O11 — CID 174261777

IUPAC[9-methyl-2-prop-2-ynoxy-7-[4-[tris[4-[9,9-bis(hydroxymethyl)-7-prop-2-ynoxyfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-yl]methanol
SMILESC#CCOc1ccc2c(c1)C(C)(CO)c1cc(-c3ccc(C(c4ccc(-c5ccc6c(c5)C(CO)(CO)c5cc(OCC#C)ccc5-6)cc4)(c4ccc(-c5ccc6c(c5)C(CO)(CO)c5cc(OCC#C)ccc5-6)cc4)c4ccc(-c5ccc6c(c5)C(CO)(CO)c5cc(OCC#C)ccc5-6)cc4)cc3)ccc1-2
InChIInChI=1S/C97H76O11/c1-6-42-105-73-30-38-78-77-34-18-65(46-85(77)93(5,54-98)86(78)50-73)61-10-22-69(23-11-61)97(70-24-12-62(13-25-70)66-19-35-79-82-39-31-74(106-43-7-2)51-90(82)94(55-99,56-100)87(79)47-66,71-26-14-63(15-27-71)67-20-36-80-83-40-32-75(107-44-8-3)52-91(83)95(57-101,58-102)88(80)48-67)72-28-16-64(17-29-72)68-21-37-81-84-41-33-76(108-45-9-4)53-92(84)96(59-103,60-104)89(81)49-68/h1-4,10-41,46-53,98-104H,42-45,54-60H2,5H3
InChIKeyKCHCHLYLNZZAOH-UHFFFAOYSA-N
MW1417.66 g/mol
LogP14.82
Rot. Bonds23

About [9-methyl-2-prop-2-ynoxy-7-[4-[tris[4-[9,9-bis(hydroxymethyl)-7-prop-2-ynoxyfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-yl]methanol

[9-methyl-2-prop-2-ynoxy-7-[4-[tris[4-[9,9-bis(hydroxymethyl)-7-prop-2-ynoxyfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-yl]methanol (PubChem CID 174261777) has the molecular formula C97H76O11 and a molecular weight of 1417.66 g/mol. Its IUPAC name is [9-methyl-2-prop-2-ynoxy-7-[4-[tris[4-[9,9-bis(hydroxymethyl)-7-prop-2-ynoxyfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-yl]methanol.

Molecular Properties

Compound Name[9-methyl-2-prop-2-ynoxy-7-[4-[tris[4-[9,9-bis(hydroxymethyl)-7-prop-2-ynoxyfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-yl]methanol
PubChem CID174261777
Molecular FormulaC97H76O11
Molecular Weight1417.66 g/mol
Exact Mass1416.54
IUPAC Name[9-methyl-2-prop-2-ynoxy-7-[4-[tris[4-[9,9-bis(hydroxymethyl)-7-prop-2-ynoxyfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-yl]methanol
SMILESC#CCOc1ccc2c(c1)C(C)(CO)c1cc(-c3ccc(C(c4ccc(-c5ccc6c(c5)C(CO)(CO)c5cc(OCC#C)ccc5-6)cc4)(c4ccc(-c5ccc6c(c5)C(CO)(CO)c5cc(OCC#C)ccc5-6)cc4)c4ccc(-c5ccc6c(c5)C(CO)(CO)c5cc(OCC#C)ccc5-6)cc4)cc3)ccc1-2
InChIInChI=1S/C97H76O11/c1-6-42-105-73-30-38-78-77-34-18-65(46-85(77)93(5,54-98)86(78)50-73)61-10-22-69(23-11-61)97(70-24-12-62(13-25-70)66-19-35-79-82-39-31-74(106-43-7-2)51-90(82)94(55-99,56-100)87(79)47-66,71-26-14-63(15-27-71)67-20-36-80-83-40-32-75(107-44-8-3)52-91(83)95(57-101,58-102)88(80)48-67)72-28-16-64(17-29-72)68-21-37-81-84-41-33-76(108-45-9-4)53-92(84)96(59-103,60-104)89(81)49-68/h1-4,10-41,46-53,98-104H,42-45,54-60H2,5H3
InChIKeyKCHCHLYLNZZAOH-UHFFFAOYSA-N
XLogP14.82
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001417.66
LogP ≤ 514.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-methyl-2-prop-2-ynoxy-7-[4-[tris[4-[9,9-bis(hydroxymethyl)-7-prop-2-ynoxyfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-yl]methanol?
The IUPAC name of [9-methyl-2-prop-2-ynoxy-7-[4-[tris[4-[9,9-bis(hydroxymethyl)-7-prop-2-ynoxyfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-yl]methanol (CID 174261777) is [9-methyl-2-prop-2-ynoxy-7-[4-[tris[4-[9,9-bis(hydroxymethyl)-7-prop-2-ynoxyfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-yl]methanol.
What is the SMILES notation for [9-methyl-2-prop-2-ynoxy-7-[4-[tris[4-[9,9-bis(hydroxymethyl)-7-prop-2-ynoxyfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-yl]methanol?
The canonical SMILES for [9-methyl-2-prop-2-ynoxy-7-[4-[tris[4-[9,9-bis(hydroxymethyl)-7-prop-2-ynoxyfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-yl]methanol is C#CCOc1ccc2c(c1)C(C)(CO)c1cc(-c3ccc(C(c4ccc(-c5ccc6c(c5)C(CO)(CO)c5cc(OCC#C)ccc5-6)cc4)(c4ccc(-c5ccc6c(c5)C(CO)(CO)c5cc(OCC#C)ccc5-6)cc4)c4ccc(-c5ccc6c(c5)C(CO)(CO)c5cc(OCC#C)ccc5-6)cc4)cc3)ccc1-2.
What is the InChIKey of [9-methyl-2-prop-2-ynoxy-7-[4-[tris[4-[9,9-bis(hydroxymethyl)-7-prop-2-ynoxyfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-yl]methanol?
The InChIKey is KCHCHLYLNZZAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H76O11/c1-6-42-105-73-30-38-78-77-34-18-65(46-85(77)93(5,54-98)86(78)50-73)61-10-22-69(23-11-61)97(70-24-12-62(13-25-70)66-19-35-79-82-39-31-74(106-43-7-2)51-90(82)94(55-99,56-100)87(79)47-66,71-26-14-63(15-27-71)67-20-36-80-83-40-32-75(107-44-8-3)52-91(83)95(57-101,58-102)88(80)48-67)72-28-16-64(17-29-72)68-21-37-81-84-41-33-76(108-45-9-4)53-92(84)96(59-103,60-104)89(81)49-68/h1-4,10-41,46-53,98-104H,42-45,54-60H2,5H3.
What are the key properties of [9-methyl-2-prop-2-ynoxy-7-[4-[tris[4-[9,9-bis(hydroxymethyl)-7-prop-2-ynoxyfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-yl]methanol?
[9-methyl-2-prop-2-ynoxy-7-[4-[tris[4-[9,9-bis(hydroxymethyl)-7-prop-2-ynoxyfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-yl]methanol has a molecular weight of 1417.66 g/mol, XLogP of 14.82, 23 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [9-methyl-2-prop-2-ynoxy-7-[4-[tris[4-[9,9-bis(hydroxymethyl)-7-prop-2-ynoxyfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-yl]methanol is sourced from PubChem (CID 174261777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).