16-(9,9-dimethylfluoren-1-yl)-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene

C41H25N3S — CID 129092569

IUPAC16-(9,9-dimethylfluoren-1-yl)-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccc4c(c3)c3c5c(cc6c7nc8ccccc8nc7n4c63)sc3ccccc35)c21
InChIInChI=1S/C41H25N3S/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/h3-21H,1-2H3
InChIKeySBXCKNFLXLKDNW-UHFFFAOYSA-N
MW591.74 g/mol
LogP11.12
Rot. Bonds1

About 16-(9,9-dimethylfluoren-1-yl)-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene

16-(9,9-dimethylfluoren-1-yl)-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene (PubChem CID 129092569) has the molecular formula C41H25N3S and a molecular weight of 591.74 g/mol. Its IUPAC name is 16-(9,9-dimethylfluoren-1-yl)-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene.

Molecular Properties

Compound Name16-(9,9-dimethylfluoren-1-yl)-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene
PubChem CID129092569
Molecular FormulaC41H25N3S
Molecular Weight591.74 g/mol
Exact Mass591.18
IUPAC Name16-(9,9-dimethylfluoren-1-yl)-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccc4c(c3)c3c5c(cc6c7nc8ccccc8nc7n4c63)sc3ccccc35)c21
InChIInChI=1S/C41H25N3S/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/h3-21H,1-2H3
InChIKeySBXCKNFLXLKDNW-UHFFFAOYSA-N
XLogP11.12
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.74
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 16-(9,9-dimethylfluoren-1-yl)-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene with MolForge

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Related Compounds

16-phenyl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene
CID 129092566
16-naphthalen-1-yl-27-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene
CID 129092559
24-dibenzothiophen-3-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21(26),22,24-tetradecaene
CID 129092554
24-dibenzothiophen-2-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene;16-phenyl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene
CID 157103134
21-(9,9-dimethylfluoren-3-yl)-3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaene
CID 126577808
14-[4-(9,9-dimethylfluoren-1-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 118503122
25-naphthalen-2-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21(26),22,24-tetradecaene;23-(9-phenylcarbazol-3-yl)-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21(26),22,24-tetradecaene;15-phenyl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1,4,6,8,10,12(30),13(18),14,16,20,22,24,26,28-tetradecaene
CID 158928332
2-(4-dibenzothiophen-1-ylphenyl)-3-(9,9-dimethylfluoren-2-yl)quinoxaline
CID 164985271
16-dibenzofuran-2-yl-9-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13(18),14,16,20,22,24,26,28-tetradecaene
CID 129092667
2,4-di(dibenzothiophen-1-yl)-6-[8-[3-(9,9-dimethylfluoren-1-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 166002362
25-[4-(9,9-dimethylfluoren-1-yl)phenyl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene
CID 142289865
16-(9,9-dimethylfluoren-2-yl)-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),5,7,9,13(18),14,16,19(30),20(28),21,23,25-tridecaene
CID 118615798

Frequently Asked Questions

What is the IUPAC name of 16-(9,9-dimethylfluoren-1-yl)-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene?
The IUPAC name of 16-(9,9-dimethylfluoren-1-yl)-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene (CID 129092569) is 16-(9,9-dimethylfluoren-1-yl)-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene.
What is the SMILES notation for 16-(9,9-dimethylfluoren-1-yl)-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene?
The canonical SMILES for 16-(9,9-dimethylfluoren-1-yl)-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene is CC1(C)c2ccccc2-c2cccc(-c3ccc4c(c3)c3c5c(cc6c7nc8ccccc8nc7n4c63)sc3ccccc35)c21.
What is the InChIKey of 16-(9,9-dimethylfluoren-1-yl)-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene?
The InChIKey is SBXCKNFLXLKDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3S/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/h3-21H,1-2H3.
What are the key properties of 16-(9,9-dimethylfluoren-1-yl)-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene?
16-(9,9-dimethylfluoren-1-yl)-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene has a molecular weight of 591.74 g/mol, XLogP of 11.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(9,9-dimethylfluoren-1-yl)-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene is sourced from PubChem (CID 129092569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).