16-(9,9-dimethylfluoren-1-yl)-27-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),5,7,13(18),14,16,19(30),21,23,25-undecaene

C41H31N3O — CID 144984750

IUPAC16-(9,9-dimethylfluoren-1-yl)-27-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),5,7,13(18),14,16,19(30),21,23,25-undecaene
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccc4c(c3)c3c5c(c6c(n54)NC4C=CC=CC4N6)=CC4Oc5ccccc5C34)c21
InChIInChI=1S/C41H31N3O/c1-41(2)29-14-5-3-10-24(29)25-13-9-12-23(37(25)41)22-18-19-32-27(20-22)36-35-26-11-4-8-17-33(26)45-34(35)21-28-38-40(44(32)39(28)36)43-31-16-7-6-15-30(31)42-38/h3-21,30-31,34-35,42-43H,1-2H3
InChIKeyLSXWYWFZXIYFEA-UHFFFAOYSA-N
MW581.72 g/mol
LogP8.17
Rot. Bonds1

About 16-(9,9-dimethylfluoren-1-yl)-27-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),5,7,13(18),14,16,19(30),21,23,25-undecaene

16-(9,9-dimethylfluoren-1-yl)-27-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),5,7,13(18),14,16,19(30),21,23,25-undecaene (PubChem CID 144984750) has the molecular formula C41H31N3O and a molecular weight of 581.72 g/mol. Its IUPAC name is 16-(9,9-dimethylfluoren-1-yl)-27-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),5,7,13(18),14,16,19(30),21,23,25-undecaene.

Molecular Properties

Compound Name16-(9,9-dimethylfluoren-1-yl)-27-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),5,7,13(18),14,16,19(30),21,23,25-undecaene
PubChem CID144984750
Molecular FormulaC41H31N3O
Molecular Weight581.72 g/mol
Exact Mass581.25
IUPAC Name16-(9,9-dimethylfluoren-1-yl)-27-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),5,7,13(18),14,16,19(30),21,23,25-undecaene
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccc4c(c3)c3c5c(c6c(n54)NC4C=CC=CC4N6)=CC4Oc5ccccc5C34)c21
InChIInChI=1S/C41H31N3O/c1-41(2)29-14-5-3-10-24(29)25-13-9-12-23(37(25)41)22-18-19-32-27(20-22)36-35-26-11-4-8-17-33(26)45-34(35)21-28-38-40(44(32)39(28)36)43-31-16-7-6-15-30(31)42-38/h3-21,30-31,34-35,42-43H,1-2H3
InChIKeyLSXWYWFZXIYFEA-UHFFFAOYSA-N
XLogP8.17
TPSA37.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 16-(9,9-dimethylfluoren-1-yl)-27-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),5,7,13(18),14,16,19(30),21,23,25-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(9,9-dimethylfluoren-1-yl)-27-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),5,7,13(18),14,16,19(30),21,23,25-undecaene?
The IUPAC name of 16-(9,9-dimethylfluoren-1-yl)-27-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),5,7,13(18),14,16,19(30),21,23,25-undecaene (CID 144984750) is 16-(9,9-dimethylfluoren-1-yl)-27-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),5,7,13(18),14,16,19(30),21,23,25-undecaene.
What is the SMILES notation for 16-(9,9-dimethylfluoren-1-yl)-27-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),5,7,13(18),14,16,19(30),21,23,25-undecaene?
The canonical SMILES for 16-(9,9-dimethylfluoren-1-yl)-27-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),5,7,13(18),14,16,19(30),21,23,25-undecaene is CC1(C)c2ccccc2-c2cccc(-c3ccc4c(c3)c3c5c(c6c(n54)NC4C=CC=CC4N6)=CC4Oc5ccccc5C34)c21.
What is the InChIKey of 16-(9,9-dimethylfluoren-1-yl)-27-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),5,7,13(18),14,16,19(30),21,23,25-undecaene?
The InChIKey is LSXWYWFZXIYFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31N3O/c1-41(2)29-14-5-3-10-24(29)25-13-9-12-23(37(25)41)22-18-19-32-27(20-22)36-35-26-11-4-8-17-33(26)45-34(35)21-28-38-40(44(32)39(28)36)43-31-16-7-6-15-30(31)42-38/h3-21,30-31,34-35,42-43H,1-2H3.
What are the key properties of 16-(9,9-dimethylfluoren-1-yl)-27-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),5,7,13(18),14,16,19(30),21,23,25-undecaene?
16-(9,9-dimethylfluoren-1-yl)-27-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),5,7,13(18),14,16,19(30),21,23,25-undecaene has a molecular weight of 581.72 g/mol, XLogP of 8.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(9,9-dimethylfluoren-1-yl)-27-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),5,7,13(18),14,16,19(30),21,23,25-undecaene is sourced from PubChem (CID 144984750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).