N-(4-tert-butylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-ylaniline

C41H33NO — CID 155235355

IUPACN-(4-tert-butylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-ylaniline
SMILESCC(C)(C)c1ccc(Nc2ccc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4Oc4ccccc43)cc2)cc1
InChIInChI=1S/C41H33NO/c1-40(2,3)29-19-23-31(24-20-29)42-30-21-16-27(17-22-30)28-18-25-35-33(26-28)32-10-4-5-11-34(32)41(35)36-12-6-8-14-38(36)43-39-15-9-7-13-37(39)41/h4-26,42H,1-3H3
InChIKeyROWXJPLMDDASDQ-UHFFFAOYSA-N
MW555.72 g/mol
LogP10.86
Rot. Bonds3

About N-(4-tert-butylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-ylaniline

N-(4-tert-butylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-ylaniline (PubChem CID 155235355) has the molecular formula C41H33NO and a molecular weight of 555.72 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-ylaniline.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-ylaniline
PubChem CID155235355
Molecular FormulaC41H33NO
Molecular Weight555.72 g/mol
Exact Mass555.26
IUPAC NameN-(4-tert-butylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-ylaniline
SMILESCC(C)(C)c1ccc(Nc2ccc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4Oc4ccccc43)cc2)cc1
InChIInChI=1S/C41H33NO/c1-40(2,3)29-19-23-31(24-20-29)42-30-21-16-27(17-22-30)28-18-25-35-33(26-28)32-10-4-5-11-34(32)41(35)36-12-6-8-14-38(36)43-39-15-9-7-13-37(39)41/h4-26,42H,1-3H3
InChIKeyROWXJPLMDDASDQ-UHFFFAOYSA-N
XLogP10.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 510.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-phenylphenyl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 150606722
N-(4-tert-butylphenyl)-N-(4-phenylphenyl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 90153715
N-(4-phenylphenyl)-3-(9,9'-spirobi[fluorene]-3-yl)aniline
CID 138577304
3'-[4-[4-(4-phenylanilino)phenyl]phenyl]-N,N-bis(4-phenylphenyl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-10,9'-fluorene]-7-amine
CID 166653983
2,7-ditert-butylspiro[fluorene-9,9'-xanthene]
CID 90153663
N-(4-phenylphenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-amine
CID 130271446
4-(4-phenylphenyl)-N-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-N-(4-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)aniline
CID 138476305
3-methyl-2'-phenylspiro[fluorene-9,9'-xanthene]
CID 170243199
9,9-bis(4-tert-butylphenyl)-N-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]fluoren-2-amine
CID 177114050
3,6-ditert-butyl-9,9'-spirobi[fluorene]
CID 156624536
N-phenyl-3-(9,9'-spirobi[fluorene]-3-yl)aniline
CID 166714648
3'-(4-diphenylphosphorylphenyl)spiro[fluorene-9,9'-xanthene]
CID 137388643

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-ylaniline?
The IUPAC name of N-(4-tert-butylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-ylaniline (CID 155235355) is N-(4-tert-butylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-ylaniline.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-ylaniline?
The canonical SMILES for N-(4-tert-butylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-ylaniline is CC(C)(C)c1ccc(Nc2ccc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4Oc4ccccc43)cc2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-ylaniline?
The InChIKey is ROWXJPLMDDASDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33NO/c1-40(2,3)29-19-23-31(24-20-29)42-30-21-16-27(17-22-30)28-18-25-35-33(26-28)32-10-4-5-11-34(32)41(35)36-12-6-8-14-38(36)43-39-15-9-7-13-37(39)41/h4-26,42H,1-3H3.
What are the key properties of N-(4-tert-butylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-ylaniline?
N-(4-tert-butylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-ylaniline has a molecular weight of 555.72 g/mol, XLogP of 10.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-ylaniline is sourced from PubChem (CID 155235355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).