13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene

C41H27NS — CID 134510113

IUPAC13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene
SMILESCC1(C)c2ccccc2-c2c3c1cccc3cc1c2c2ccc3ccccc3c2n1-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C41H27NS/c1-41(2)32-15-7-5-14-29(32)39-37-25(11-9-16-33(37)41)22-34-38(39)30-20-18-24-10-3-4-12-27(24)40(30)42(34)26-19-21-36-31(23-26)28-13-6-8-17-35(28)43-36/h3-23H,1-2H3
InChIKeyVNIUXNJZERAHDM-UHFFFAOYSA-N
MW565.74 g/mol
LogP11.76
Rot. Bonds1

About 13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene

13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene (PubChem CID 134510113) has the molecular formula C41H27NS and a molecular weight of 565.74 g/mol. Its IUPAC name is 13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene.

Molecular Properties

Compound Name13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene
PubChem CID134510113
Molecular FormulaC41H27NS
Molecular Weight565.74 g/mol
Exact Mass565.19
IUPAC Name13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene
SMILESCC1(C)c2ccccc2-c2c3c1cccc3cc1c2c2ccc3ccccc3c2n1-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C41H27NS/c1-41(2)32-15-7-5-14-29(32)39-37-25(11-9-16-33(37)41)22-34-38(39)30-20-18-24-10-3-4-12-27(24)40(30)42(34)26-19-21-36-31(23-26)28-13-6-8-17-35(28)43-36/h3-23H,1-2H3
InChIKeyVNIUXNJZERAHDM-UHFFFAOYSA-N
XLogP11.76
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.74
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene with MolForge

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Related Compounds

13-dibenzofuran-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene;13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene;4-(21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaen-13-yl)-N,N-diphenylaniline
CID 160566099
18-dibenzothiophen-2-yl-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene;18-(9,9-dimethylfluoren-2-yl)-9-phenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene;9,18-diphenyl-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene;9-naphthalen-1-yl-18-(4-phenylphenyl)-9,18-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene
CID 159607719
9-dibenzothiophen-2-yl-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;12-dibenzothiophen-2-yl-7,7-dimethylindeno[1,2-a]carbazole;5-dibenzothiophen-2-yl-12,12-dimethylindeno[1,2-c]carbazole
CID 157181487
21,21-dimethyl-3-naphthalen-2-yl-3-azaheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-1(28),2(14),4(13),5,7,9,11,15,17,19,22,24,26-tridecaene
CID 134510204
21,21-dimethyl-13-(4-naphthalen-2-ylquinazolin-2-yl)-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene
CID 134510099
8,8-dimethyl-16-(4-naphthalen-2-ylphenyl)-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene
CID 134509949
21,21-dimethyl-13-naphthalen-1-yl-13-azaheptacyclo[14.11.1.02,14.03,12.04,9.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene
CID 134510145
9-dibenzothiophen-2-yl-21,21-dimethyl-18-oxa-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634732
N-[4-(8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaen-16-yl)phenyl]-N-phenylnaphthalen-1-amine
CID 134510005
16-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene
CID 134509966
16-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)-8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaene
CID 134509969
4-(8,8-dimethyl-16-azahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-1(24),2,4,6,9,11,13,15(23),17,19,21-undecaen-16-yl)benzonitrile
CID 134509960

Frequently Asked Questions

What is the IUPAC name of 13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene?
The IUPAC name of 13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene (CID 134510113) is 13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene.
What is the SMILES notation for 13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene?
The canonical SMILES for 13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene is CC1(C)c2ccccc2-c2c3c1cccc3cc1c2c2ccc3ccccc3c2n1-c1ccc2sc3ccccc3c2c1.
What is the InChIKey of 13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene?
The InChIKey is VNIUXNJZERAHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27NS/c1-41(2)32-15-7-5-14-29(32)39-37-25(11-9-16-33(37)41)22-34-38(39)30-20-18-24-10-3-4-12-27(24)40(30)42(34)26-19-21-36-31(23-26)28-13-6-8-17-35(28)43-36/h3-23H,1-2H3.
What are the key properties of 13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene?
13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene has a molecular weight of 565.74 g/mol, XLogP of 11.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-dibenzothiophen-2-yl-21,21-dimethyl-13-azaheptacyclo[14.11.1.02,14.03,12.06,11.020,28.022,27]octacosa-1(28),2(14),3(12),4,6,8,10,15,17,19,22,24,26-tridecaene is sourced from PubChem (CID 134510113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).