4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene

C39H25NS3 — CID 134175581

IUPAC4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene
SMILESCC1(C)c2cc3c(cc2-c2c1ccc1c4ccccc4n(-c4cccc5c4sc4ccccc45)c21)Sc1ccccc1S3
InChIInChI=1S/C39H25NS3/c1-39(2)27-19-18-24-22-10-3-5-13-29(22)40(30-14-9-12-25-23-11-4-6-15-31(23)43-38(25)30)37(24)36(27)26-20-34-35(21-28(26)39)42-33-17-8-7-16-32(33)41-34/h3-21H,1-2H3
InChIKeyYKVHUQFJLSJNGR-UHFFFAOYSA-N
MW603.84 g/mol
LogP12.07
Rot. Bonds1

About 4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene

4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene (PubChem CID 134175581) has the molecular formula C39H25NS3 and a molecular weight of 603.84 g/mol. Its IUPAC name is 4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene.

Molecular Properties

Compound Name4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene
PubChem CID134175581
Molecular FormulaC39H25NS3
Molecular Weight603.84 g/mol
Exact Mass603.11
IUPAC Name4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene
SMILESCC1(C)c2cc3c(cc2-c2c1ccc1c4ccccc4n(-c4cccc5c4sc4ccccc45)c21)Sc1ccccc1S3
InChIInChI=1S/C39H25NS3/c1-39(2)27-19-18-24-22-10-3-5-13-29(22)40(30-14-9-12-25-23-11-4-6-15-31(23)43-38(25)30)37(24)36(27)26-20-34-35(21-28(26)39)42-33-17-8-7-16-32(33)41-34/h3-21H,1-2H3
InChIKeyYKVHUQFJLSJNGR-UHFFFAOYSA-N
XLogP12.07
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.84
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-dibenzothiophen-4-yl-24,24-dimethyl-3,20-diazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 122524240
2'-dibenzothiophen-4-yl-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]
CID 135140336
14-carbazol-9-yl-3-dibenzothiophen-4-yl-8-(9,9-dimethylfluoren-2-yl)-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaene
CID 90363355
9-dibenzothiophen-4-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-3-yl-7,7-dimethylindeno[1,2-a]carbazole;5-dibenzothiophen-4-yl-10,10-dimethylindeno[1,2-b]indole;5-dibenzothiophen-4-yl-12,12-dimethylindeno[1,2-c]carbazole;14,14-dimethyl-9-(9-phenylcarbazol-3-yl)-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;7,7-dimethyl-12-(9-phenylcarbazol-3-yl)indeno[1,2-a]carbazole;7,7-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[2,1-b]carbazole;12,12-dimethyl-5-(9-phenylcarbazol-3-yl)indeno[1,2-c]carbazole
CID 158235049
9-dibenzothiophen-4-yl-3-methylcarbazole
CID 90224671
9-dibenzothiophen-2-yl-18-methyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;9-dibenzothiophen-3-yl-18-methyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;9-dibenzothiophen-4-yl-18-methyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;9-(9,9-dimethylfluoren-2-yl)-18-methyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 163972851
4-(4-dibenzothiophen-4-ylphenyl)-15,15-dimethyl-18-oxa-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaene
CID 118892112
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-7,7-dimethylindeno[1,2-a]carbazole
CID 130265276
1'-dibenzothiophen-4-yl-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]
CID 135140251
6-carbazol-9-yl-N-(9,9-dimethylfluoren-2-yl)-N-phenyldibenzothiophen-3-amine
CID 90372269
6-chloro-26,26-dimethyl-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene
CID 167224979
9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-3-(4-naphthalen-1-ylphenyl)carbazole
CID 118098849

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene?
The IUPAC name of 4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene (CID 134175581) is 4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene.
What is the SMILES notation for 4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene?
The canonical SMILES for 4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene is CC1(C)c2cc3c(cc2-c2c1ccc1c4ccccc4n(-c4cccc5c4sc4ccccc45)c21)Sc1ccccc1S3.
What is the InChIKey of 4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene?
The InChIKey is YKVHUQFJLSJNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25NS3/c1-39(2)27-19-18-24-22-10-3-5-13-29(22)40(30-14-9-12-25-23-11-4-6-15-31(23)43-38(25)30)37(24)36(27)26-20-34-35(21-28(26)39)42-33-17-8-7-16-32(33)41-34/h3-21H,1-2H3.
What are the key properties of 4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene?
4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene has a molecular weight of 603.84 g/mol, XLogP of 12.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene is sourced from PubChem (CID 134175581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).