15-[3-[6-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]-11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene

C50H39N3S2 — CID 145441972

IUPAC15-[3-[6-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]-11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene
SMILESC/C=C(\C=C/CC)c1cc(-c2cccc(-n3c4cc5c(cc4c4ccc6c(c43)Sc3ccccc3S6)-c3ccccc3C5(C)C)c2)nc(-c2ccccc2)n1
InChIInChI=1S/C50H39N3S2/c1-5-7-16-31(6-2)41-30-42(52-49(51-41)32-17-9-8-10-18-32)33-19-15-20-34(27-33)53-43-29-40-37(35-21-11-12-22-39(35)50(40,3)4)28-38(43)36-25-26-46-48(47(36)53)55-45-24-14-13-23-44(45)54-46/h6-30H,5H2,1-4H3/b16-7-,31-6+
InChIKeySIAZYHHVGWWVFF-QJSUPIFASA-N
MW746.02 g/mol
LogP14.20
Rot. Bonds6

About 15-[3-[6-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]-11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene

15-[3-[6-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]-11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene (PubChem CID 145441972) has the molecular formula C50H39N3S2 and a molecular weight of 746.02 g/mol. Its IUPAC name is 15-[3-[6-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]-11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene.

Molecular Properties

Compound Name15-[3-[6-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]-11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene
PubChem CID145441972
Molecular FormulaC50H39N3S2
Molecular Weight746.02 g/mol
Exact Mass745.26
IUPAC Name15-[3-[6-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]-11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene
SMILESC/C=C(\C=C/CC)c1cc(-c2cccc(-n3c4cc5c(cc4c4ccc6c(c43)Sc3ccccc3S6)-c3ccccc3C5(C)C)c2)nc(-c2ccccc2)n1
InChIInChI=1S/C50H39N3S2/c1-5-7-16-31(6-2)41-30-42(52-49(51-41)32-17-9-8-10-18-32)33-19-15-20-34(27-33)53-43-29-40-37(35-21-11-12-22-39(35)50(40,3)4)28-38(43)36-25-26-46-48(47(36)53)55-45-24-14-13-23-44(45)54-46/h6-30H,5H2,1-4H3/b16-7-,31-6+
InChIKeySIAZYHHVGWWVFF-QJSUPIFASA-N
XLogP14.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.02
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 15-[3-[6-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]-11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-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

15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,5-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.06,11.017,26.019,24]octacosa-1(16),2,4(12),6,8,10,13,17(26),19,21,23,27-dodecaene
CID 134175588
11,11-dimethyl-15-(9-phenylcarbazol-3-yl)-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene
CID 134175779
N-[4-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]phenyl]-N,4-diphenylaniline
CID 134175764
4-N-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 134175774
1-N-[4-[4-(11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaen-15-yl)phenyl]phenyl]-4-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 145441862
15-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11,11-dimethyl-24-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2,4(12),5,7,9,13,17(25),18,20,22,26-dodecaene
CID 142415987
2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine
CID 121257964
5-[3-[2,6-bis[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 126630697
5-[3-[2,6-bis[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole;5-[4-[2,6-bis[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 159514496
1-N-[4-[4-(11,11-dimethyl-19,26-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2,4(12),5,7,9,13,16,18(27),20,22,24-dodecaen-15-yl)phenyl]phenyl]-4-N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-N-phenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 145441937
7,7-dimethyl-5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indeno[2,1-b]carbazole;ethane
CID 142377951
5-[3-[4-carbazol-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 169014140

Frequently Asked Questions

What is the IUPAC name of 15-[3-[6-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]-11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene?
The IUPAC name of 15-[3-[6-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]-11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene (CID 145441972) is 15-[3-[6-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]-11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene.
What is the SMILES notation for 15-[3-[6-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]-11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene?
The canonical SMILES for 15-[3-[6-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]-11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene is C/C=C(\C=C/CC)c1cc(-c2cccc(-n3c4cc5c(cc4c4ccc6c(c43)Sc3ccccc3S6)-c3ccccc3C5(C)C)c2)nc(-c2ccccc2)n1.
What is the InChIKey of 15-[3-[6-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]-11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene?
The InChIKey is SIAZYHHVGWWVFF-QJSUPIFASA-N. The full InChI is InChI=1S/C50H39N3S2/c1-5-7-16-31(6-2)41-30-42(52-49(51-41)32-17-9-8-10-18-32)33-19-15-20-34(27-33)53-43-29-40-37(35-21-11-12-22-39(35)50(40,3)4)28-38(43)36-25-26-46-48(47(36)53)55-45-24-14-13-23-44(45)54-46/h6-30H,5H2,1-4H3/b16-7-,31-6+.
What are the key properties of 15-[3-[6-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]-11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene?
15-[3-[6-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]-11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene has a molecular weight of 746.02 g/mol, XLogP of 14.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[3-[6-[(2E,4Z)-hepta-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]phenyl]-11,11-dimethyl-18,25-dithia-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2,4(12),5,7,9,13,17(26),19,21,23,27-dodecaene is sourced from PubChem (CID 145441972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).