2,7-bis(9H-fluoren-2-yl)-2-N',7-N'-bis[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]-2-N',7-N'-diphenyl-9,9'-spirobi[fluorene]-2',7'-diamine

C97H90N2O4 — CID 123272809

IUPAC2,7-bis(9H-fluoren-2-yl)-2-N',7-N'-bis[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]-2-N',7-N'-diphenyl-9,9'-spirobi[fluorene]-2',7'-diamine
SMILESCC1(COCCCCCCc2ccc(N(c3ccccc3)c3ccc4c(c3)C3(c5cc(-c6ccc7c(c6)Cc6ccccc6-7)ccc5-c5ccc(-c6ccc7c(c6)Cc6ccccc6-7)cc53)c3cc(N(c5ccccc5)c5ccc(CCCCCCOCC6(C)COC6)cc5)ccc3-4)cc2)COC1
InChIInChI=1S/C97H90N2O4/c1-95(63-102-64-95)61-100-51-19-5-3-9-21-67-31-39-79(40-32-67)98(77-25-11-7-12-26-77)81-43-49-89-90-50-44-82(99(78-27-13-8-14-28-78)80-41-33-68(34-42-80)22-10-4-6-20-52-101-62-96(2)65-103-66-96)60-94(90)97(93(89)59-81)91-57-71(69-35-45-85-75(53-69)55-73-23-15-17-29-83(73)85)37-47-87(91)88-48-38-72(58-92(88)97)70-36-46-86-76(54-70)56-74-24-16-18-30-84(74)86/h7-8,11-18,23-50,53-54,57-60H,3-6,9-10,19-22,51-52,55-56,61-66H2,1-2H3
InChIKeyIPBUHWODOAVYFH-UHFFFAOYSA-N
MW1347.80 g/mol
LogP23.76
Rot. Bonds26

About 2,7-bis(9H-fluoren-2-yl)-2-N',7-N'-bis[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]-2-N',7-N'-diphenyl-9,9'-spirobi[fluorene]-2',7'-diamine

2,7-bis(9H-fluoren-2-yl)-2-N',7-N'-bis[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]-2-N',7-N'-diphenyl-9,9'-spirobi[fluorene]-2',7'-diamine (PubChem CID 123272809) has the molecular formula C97H90N2O4 and a molecular weight of 1347.80 g/mol. Its IUPAC name is 2,7-bis(9H-fluoren-2-yl)-2-N',7-N'-bis[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]-2-N',7-N'-diphenyl-9,9'-spirobi[fluorene]-2',7'-diamine.

Molecular Properties

Compound Name2,7-bis(9H-fluoren-2-yl)-2-N',7-N'-bis[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]-2-N',7-N'-diphenyl-9,9'-spirobi[fluorene]-2',7'-diamine
PubChem CID123272809
Molecular FormulaC97H90N2O4
Molecular Weight1347.80 g/mol
Exact Mass1346.69
IUPAC Name2,7-bis(9H-fluoren-2-yl)-2-N',7-N'-bis[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]-2-N',7-N'-diphenyl-9,9'-spirobi[fluorene]-2',7'-diamine
SMILESCC1(COCCCCCCc2ccc(N(c3ccccc3)c3ccc4c(c3)C3(c5cc(-c6ccc7c(c6)Cc6ccccc6-7)ccc5-c5ccc(-c6ccc7c(c6)Cc6ccccc6-7)cc53)c3cc(N(c5ccccc5)c5ccc(CCCCCCOCC6(C)COC6)cc5)ccc3-4)cc2)COC1
InChIInChI=1S/C97H90N2O4/c1-95(63-102-64-95)61-100-51-19-5-3-9-21-67-31-39-79(40-32-67)98(77-25-11-7-12-26-77)81-43-49-89-90-50-44-82(99(78-27-13-8-14-28-78)80-41-33-68(34-42-80)22-10-4-6-20-52-101-62-96(2)65-103-66-96)60-94(90)97(93(89)59-81)91-57-71(69-35-45-85-75(53-69)55-73-23-15-17-29-83(73)85)37-47-87(91)88-48-38-72(58-92(88)97)70-36-46-86-76(54-70)56-74-24-16-18-30-84(74)86/h7-8,11-18,23-50,53-54,57-60H,3-6,9-10,19-22,51-52,55-56,61-66H2,1-2H3
InChIKeyIPBUHWODOAVYFH-UHFFFAOYSA-N
XLogP23.76
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001347.80
LogP ≤ 523.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,7-bis(9H-fluoren-2-yl)-2-N',7-N'-bis[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]-2-N',7-N'-diphenyl-9,9'-spirobi[fluorene]-2',7'-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(9H-fluoren-2-yl)-2-N',7-N'-bis[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]-2-N',7-N'-diphenyl-9,9'-spirobi[fluorene]-2',7'-diamine?
The IUPAC name of 2,7-bis(9H-fluoren-2-yl)-2-N',7-N'-bis[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]-2-N',7-N'-diphenyl-9,9'-spirobi[fluorene]-2',7'-diamine (CID 123272809) is 2,7-bis(9H-fluoren-2-yl)-2-N',7-N'-bis[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]-2-N',7-N'-diphenyl-9,9'-spirobi[fluorene]-2',7'-diamine.
What is the SMILES notation for 2,7-bis(9H-fluoren-2-yl)-2-N',7-N'-bis[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]-2-N',7-N'-diphenyl-9,9'-spirobi[fluorene]-2',7'-diamine?
The canonical SMILES for 2,7-bis(9H-fluoren-2-yl)-2-N',7-N'-bis[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]-2-N',7-N'-diphenyl-9,9'-spirobi[fluorene]-2',7'-diamine is CC1(COCCCCCCc2ccc(N(c3ccccc3)c3ccc4c(c3)C3(c5cc(-c6ccc7c(c6)Cc6ccccc6-7)ccc5-c5ccc(-c6ccc7c(c6)Cc6ccccc6-7)cc53)c3cc(N(c5ccccc5)c5ccc(CCCCCCOCC6(C)COC6)cc5)ccc3-4)cc2)COC1.
What is the InChIKey of 2,7-bis(9H-fluoren-2-yl)-2-N',7-N'-bis[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]-2-N',7-N'-diphenyl-9,9'-spirobi[fluorene]-2',7'-diamine?
The InChIKey is IPBUHWODOAVYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H90N2O4/c1-95(63-102-64-95)61-100-51-19-5-3-9-21-67-31-39-79(40-32-67)98(77-25-11-7-12-26-77)81-43-49-89-90-50-44-82(99(78-27-13-8-14-28-78)80-41-33-68(34-42-80)22-10-4-6-20-52-101-62-96(2)65-103-66-96)60-94(90)97(93(89)59-81)91-57-71(69-35-45-85-75(53-69)55-73-23-15-17-29-83(73)85)37-47-87(91)88-48-38-72(58-92(88)97)70-36-46-86-76(54-70)56-74-24-16-18-30-84(74)86/h7-8,11-18,23-50,53-54,57-60H,3-6,9-10,19-22,51-52,55-56,61-66H2,1-2H3.
What are the key properties of 2,7-bis(9H-fluoren-2-yl)-2-N',7-N'-bis[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]-2-N',7-N'-diphenyl-9,9'-spirobi[fluorene]-2',7'-diamine?
2,7-bis(9H-fluoren-2-yl)-2-N',7-N'-bis[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]-2-N',7-N'-diphenyl-9,9'-spirobi[fluorene]-2',7'-diamine has a molecular weight of 1347.80 g/mol, XLogP of 23.76, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(9H-fluoren-2-yl)-2-N',7-N'-bis[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]-2-N',7-N'-diphenyl-9,9'-spirobi[fluorene]-2',7'-diamine is sourced from PubChem (CID 123272809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).