15,15,35,35-tetramethyl-8,28-diphenyl-18,38-dithia-8,28-diazadecacyclo[19.19.0.03,19.04,17.07,16.09,14.023,39.024,37.027,36.029,34]tetraconta-1,3(19),4(17),5,7(16),9,11,13,20,22,24(37),25,27(36),29,31,33,39-heptadecaene

C52H38N2S2 — CID 163886885

IUPAC15,15,35,35-tetramethyl-8,28-diphenyl-18,38-dithia-8,28-diazadecacyclo[19.19.0.03,19.04,17.07,16.09,14.023,39.024,37.027,36.029,34]tetraconta-1,3(19),4(17),5,7(16),9,11,13,20,22,24(37),25,27(36),29,31,33,39-heptadecaene
SMILESCC1(C)c2ccccc2N(c2ccccc2)c2ccc3c(sc4cc5cc6c(cc5cc43)sc3c4c(ccc36)N(c3ccccc3)c3ccccc3C4(C)C)c21
InChIInChI=1S/C52H38N2S2/c1-51(2)39-19-11-13-21-41(39)53(33-15-7-5-8-16-33)43-25-23-35-37-27-31-30-46-38(28-32(31)29-45(37)55-49(35)47(43)51)36-24-26-44-48(50(36)56-46)52(3,4)40-20-12-14-22-42(40)54(44)34-17-9-6-10-18-34/h5-30H,1-4H3
InChIKeyPYDBHLLTIWHOTL-UHFFFAOYSA-N
MW755.02 g/mol
LogP15.79
Rot. Bonds2

About 15,15,35,35-tetramethyl-8,28-diphenyl-18,38-dithia-8,28-diazadecacyclo[19.19.0.03,19.04,17.07,16.09,14.023,39.024,37.027,36.029,34]tetraconta-1,3(19),4(17),5,7(16),9,11,13,20,22,24(37),25,27(36),29,31,33,39-heptadecaene

15,15,35,35-tetramethyl-8,28-diphenyl-18,38-dithia-8,28-diazadecacyclo[19.19.0.03,19.04,17.07,16.09,14.023,39.024,37.027,36.029,34]tetraconta-1,3(19),4(17),5,7(16),9,11,13,20,22,24(37),25,27(36),29,31,33,39-heptadecaene (PubChem CID 163886885) has the molecular formula C52H38N2S2 and a molecular weight of 755.02 g/mol. Its IUPAC name is 15,15,35,35-tetramethyl-8,28-diphenyl-18,38-dithia-8,28-diazadecacyclo[19.19.0.03,19.04,17.07,16.09,14.023,39.024,37.027,36.029,34]tetraconta-1,3(19),4(17),5,7(16),9,11,13,20,22,24(37),25,27(36),29,31,33,39-heptadecaene.

Molecular Properties

Compound Name15,15,35,35-tetramethyl-8,28-diphenyl-18,38-dithia-8,28-diazadecacyclo[19.19.0.03,19.04,17.07,16.09,14.023,39.024,37.027,36.029,34]tetraconta-1,3(19),4(17),5,7(16),9,11,13,20,22,24(37),25,27(36),29,31,33,39-heptadecaene
PubChem CID163886885
Molecular FormulaC52H38N2S2
Molecular Weight755.02 g/mol
Exact Mass754.25
IUPAC Name15,15,35,35-tetramethyl-8,28-diphenyl-18,38-dithia-8,28-diazadecacyclo[19.19.0.03,19.04,17.07,16.09,14.023,39.024,37.027,36.029,34]tetraconta-1,3(19),4(17),5,7(16),9,11,13,20,22,24(37),25,27(36),29,31,33,39-heptadecaene
SMILESCC1(C)c2ccccc2N(c2ccccc2)c2ccc3c(sc4cc5cc6c(cc5cc43)sc3c4c(ccc36)N(c3ccccc3)c3ccccc3C4(C)C)c21
InChIInChI=1S/C52H38N2S2/c1-51(2)39-19-11-13-21-41(39)53(33-15-7-5-8-16-33)43-25-23-35-37-27-31-30-46-38(28-32(31)29-45(37)55-49(35)47(43)51)36-24-26-44-48(50(36)56-46)52(3,4)40-20-12-14-22-42(40)54(44)34-17-9-6-10-18-34/h5-30H,1-4H3
InChIKeyPYDBHLLTIWHOTL-UHFFFAOYSA-N
XLogP15.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.02
LogP ≤ 515.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 15,15,35,35-tetramethyl-8,28-diphenyl-18,38-dithia-8,28-diazadecacyclo[19.19.0.03,19.04,17.07,16.09,14.023,39.024,37.027,36.029,34]tetraconta-1,3(19),4(17),5,7(16),9,11,13,20,22,24(37),25,27(36),29,31,33,39-heptadecaene with MolForge

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Related Compounds

5-[9-(9,9-dimethylacridin-10-yl)-3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(23),19,21,24,26,28-tetradecaen-21-yl]-10-phenylphenazine
CID 154600433
1-(11,11-dimethyl-6-phenylthieno[2,3-a]acridin-2-yl)ethanone
CID 118655521
8,8-dimethyl-18-phenyl-1,18-diazaheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2,4,6,9(29),10,12,14,16,19,21,23,25,27-tridecaene
CID 118443215
2-[6-(9,9-dimethyl-10-phenylacridin-2-yl)-2-pyridinyl]-9,9-dimethyl-10-phenylacridine
CID 59399596
2-[(2,2-dimethyl-13-phenyl-23-thia-13-azahexacyclo[12.11.0.03,12.04,9.016,24.017,22]pentacosa-1(14),3(12),4(9),5,7,10,15,17,19,21,24-undecaen-7-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 118651420
6-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)-3-(4-fluorophenyl)furo[3,2-b]furan-2,5-dione
CID 118655381
14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 148941843
3-(9,9-dimethyl-10-phenylacridin-3-yl)-9,9-dimethyl-10-phenylacridine
CID 58489784
14,14-dimethyl-8-phenyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 118443210
5,5,16,17,28,28-hexamethyl-12,21-diphenyl-12,21-diazaheptacyclo[16.12.0.02,15.04,13.06,11.020,29.022,27]triaconta-1(30),2,4(13),6,8,10,14,16,18,20(29),22,24,26-tridecaene
CID 58489835
8-[8-(14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)dibenzothiophen-2-yl]-14,14-dimethyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 118443229
2-[[12,12-dimethyl-7-(4-phenoxyphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 121355550

Frequently Asked Questions

What is the IUPAC name of 15,15,35,35-tetramethyl-8,28-diphenyl-18,38-dithia-8,28-diazadecacyclo[19.19.0.03,19.04,17.07,16.09,14.023,39.024,37.027,36.029,34]tetraconta-1,3(19),4(17),5,7(16),9,11,13,20,22,24(37),25,27(36),29,31,33,39-heptadecaene?
The IUPAC name of 15,15,35,35-tetramethyl-8,28-diphenyl-18,38-dithia-8,28-diazadecacyclo[19.19.0.03,19.04,17.07,16.09,14.023,39.024,37.027,36.029,34]tetraconta-1,3(19),4(17),5,7(16),9,11,13,20,22,24(37),25,27(36),29,31,33,39-heptadecaene (CID 163886885) is 15,15,35,35-tetramethyl-8,28-diphenyl-18,38-dithia-8,28-diazadecacyclo[19.19.0.03,19.04,17.07,16.09,14.023,39.024,37.027,36.029,34]tetraconta-1,3(19),4(17),5,7(16),9,11,13,20,22,24(37),25,27(36),29,31,33,39-heptadecaene.
What is the SMILES notation for 15,15,35,35-tetramethyl-8,28-diphenyl-18,38-dithia-8,28-diazadecacyclo[19.19.0.03,19.04,17.07,16.09,14.023,39.024,37.027,36.029,34]tetraconta-1,3(19),4(17),5,7(16),9,11,13,20,22,24(37),25,27(36),29,31,33,39-heptadecaene?
The canonical SMILES for 15,15,35,35-tetramethyl-8,28-diphenyl-18,38-dithia-8,28-diazadecacyclo[19.19.0.03,19.04,17.07,16.09,14.023,39.024,37.027,36.029,34]tetraconta-1,3(19),4(17),5,7(16),9,11,13,20,22,24(37),25,27(36),29,31,33,39-heptadecaene is CC1(C)c2ccccc2N(c2ccccc2)c2ccc3c(sc4cc5cc6c(cc5cc43)sc3c4c(ccc36)N(c3ccccc3)c3ccccc3C4(C)C)c21.
What is the InChIKey of 15,15,35,35-tetramethyl-8,28-diphenyl-18,38-dithia-8,28-diazadecacyclo[19.19.0.03,19.04,17.07,16.09,14.023,39.024,37.027,36.029,34]tetraconta-1,3(19),4(17),5,7(16),9,11,13,20,22,24(37),25,27(36),29,31,33,39-heptadecaene?
The InChIKey is PYDBHLLTIWHOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N2S2/c1-51(2)39-19-11-13-21-41(39)53(33-15-7-5-8-16-33)43-25-23-35-37-27-31-30-46-38(28-32(31)29-45(37)55-49(35)47(43)51)36-24-26-44-48(50(36)56-46)52(3,4)40-20-12-14-22-42(40)54(44)34-17-9-6-10-18-34/h5-30H,1-4H3.
What are the key properties of 15,15,35,35-tetramethyl-8,28-diphenyl-18,38-dithia-8,28-diazadecacyclo[19.19.0.03,19.04,17.07,16.09,14.023,39.024,37.027,36.029,34]tetraconta-1,3(19),4(17),5,7(16),9,11,13,20,22,24(37),25,27(36),29,31,33,39-heptadecaene?
15,15,35,35-tetramethyl-8,28-diphenyl-18,38-dithia-8,28-diazadecacyclo[19.19.0.03,19.04,17.07,16.09,14.023,39.024,37.027,36.029,34]tetraconta-1,3(19),4(17),5,7(16),9,11,13,20,22,24(37),25,27(36),29,31,33,39-heptadecaene has a molecular weight of 755.02 g/mol, XLogP of 15.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15,15,35,35-tetramethyl-8,28-diphenyl-18,38-dithia-8,28-diazadecacyclo[19.19.0.03,19.04,17.07,16.09,14.023,39.024,37.027,36.029,34]tetraconta-1,3(19),4(17),5,7(16),9,11,13,20,22,24(37),25,27(36),29,31,33,39-heptadecaene is sourced from PubChem (CID 163886885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).