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

C41H27N3S — CID 118615798

IUPAC16-(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
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3c5c(cc6c7c(n4c63)N=C3C=CC=CC3N7)sc3ccccc35)cc21
InChIInChI=1S/C41H27N3S/c1-41(2)29-11-5-3-9-24(29)25-17-15-23(20-30(25)41)22-16-18-33-27(19-22)37-36-26-10-4-8-14-34(26)45-35(36)21-28-38-40(44(33)39(28)37)43-32-13-7-6-12-31(32)42-38/h3-21,31,42H,1-2H3
InChIKeyRNENVBFCUOETAU-UHFFFAOYSA-N
MW593.76 g/mol
LogP11.02
Rot. Bonds1

About 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

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 (PubChem CID 118615798) has the molecular formula C41H27N3S and a molecular weight of 593.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16-(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
PubChem CID118615798
Molecular FormulaC41H27N3S
Molecular Weight593.76 g/mol
Exact Mass593.19
IUPAC Name16-(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
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3c5c(cc6c7c(n4c63)N=C3C=CC=CC3N7)sc3ccccc35)cc21
InChIInChI=1S/C41H27N3S/c1-41(2)29-11-5-3-9-24(29)25-17-15-23(20-30(25)41)22-16-18-33-27(19-22)37-36-26-10-4-8-14-34(26)45-35(36)21-28-38-40(44(33)39(28)37)43-32-13-7-6-12-31(32)42-38/h3-21,31,42H,1-2H3
InChIKeyRNENVBFCUOETAU-UHFFFAOYSA-N
XLogP11.02
TPSA28.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.76
LogP ≤ 511.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
1-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 145331799
3-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 134387503
11-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 122426022
20-(9,9-dimethylfluoren-2-yl)-24-naphthalen-1-yl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
CID 129038129
20-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-17,17-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene
CID 130213446
6-phenyl-9-(10,10,21,21-tetramethyl-14-phenyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-[1]benzothiolo[2,3-b]indole
CID 118227851
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
2-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-2-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole;2-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-3-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole;3-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-2-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole
CID 159745382
9-(9-dibenzothiophen-1-yldibenzofuran-2-yl)-3-(9,9-dimethylfluoren-2-yl)carbazole
CID 170285565
24-[4-(9,9-dimethylfluoren-2-yl)-1,2-dihydrobenzo[h]quinazolin-2-yl]-15-methyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 126634763
2-(4-dibenzothiophen-1-ylphenyl)-3-(9,9-dimethylfluoren-2-yl)quinoxaline
CID 164985271

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3c5c(cc6c7c(n4c63)N=C3C=CC=CC3N7)sc3ccccc35)cc21.
What is the InChIKey of 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?
The InChIKey is RNENVBFCUOETAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N3S/c1-41(2)29-11-5-3-9-24(29)25-17-15-23(20-30(25)41)22-16-18-33-27(19-22)37-36-26-10-4-8-14-34(26)45-35(36)21-28-38-40(44(33)39(28)37)43-32-13-7-6-12-31(32)42-38/h3-21,31,42H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 593.76 g/mol, XLogP of 11.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118615798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).