14-(4,6-diphenyl-2-pyridinyl)-20-[(3E,5Z)-hepta-3,5-dien-3-yl]-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene

C44H33N3S — CID 144661705

IUPAC14-(4,6-diphenyl-2-pyridinyl)-20-[(3E,5Z)-hepta-3,5-dien-3-yl]-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene
SMILESC/C=C\C=C(/CC)n1ccc2cc3c(cc21)c1cc2c(cc1n3-c1cc(-c3ccccc3)cc(-c3ccccc3)n1)sc1ccccc12
InChIInChI=1S/C44H33N3S/c1-3-5-18-33(4-2)46-22-21-31-24-40-36(27-39(31)46)35-26-37-34-19-12-13-20-42(34)48-43(37)28-41(35)47(40)44-25-32(29-14-8-6-9-15-29)23-38(45-44)30-16-10-7-11-17-30/h3,5-28H,4H2,1-2H3/b5-3-,33-18+
InChIKeyJWEMCHZAPOFXJM-KCKFDWFNSA-N
MW635.84 g/mol
LogP12.66
Rot. Bonds6

About 14-(4,6-diphenyl-2-pyridinyl)-20-[(3E,5Z)-hepta-3,5-dien-3-yl]-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene

14-(4,6-diphenyl-2-pyridinyl)-20-[(3E,5Z)-hepta-3,5-dien-3-yl]-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene (PubChem CID 144661705) has the molecular formula C44H33N3S and a molecular weight of 635.84 g/mol. Its IUPAC name is 14-(4,6-diphenyl-2-pyridinyl)-20-[(3E,5Z)-hepta-3,5-dien-3-yl]-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene.

Molecular Properties

Compound Name14-(4,6-diphenyl-2-pyridinyl)-20-[(3E,5Z)-hepta-3,5-dien-3-yl]-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene
PubChem CID144661705
Molecular FormulaC44H33N3S
Molecular Weight635.84 g/mol
Exact Mass635.24
IUPAC Name14-(4,6-diphenyl-2-pyridinyl)-20-[(3E,5Z)-hepta-3,5-dien-3-yl]-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene
SMILESC/C=C\C=C(/CC)n1ccc2cc3c(cc21)c1cc2c(cc1n3-c1cc(-c3ccccc3)cc(-c3ccccc3)n1)sc1ccccc12
InChIInChI=1S/C44H33N3S/c1-3-5-18-33(4-2)46-22-21-31-24-40-36(27-39(31)46)35-26-37-34-19-12-13-20-42(34)48-43(37)28-41(35)47(40)44-25-32(29-14-8-6-9-15-29)23-38(45-44)30-16-10-7-11-17-30/h3,5-28H,4H2,1-2H3/b5-3-,33-18+
InChIKeyJWEMCHZAPOFXJM-KCKFDWFNSA-N
XLogP12.66
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.84
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 14-(4,6-diphenyl-2-pyridinyl)-20-[(3E,5Z)-hepta-3,5-dien-3-yl]-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene 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

(Z)-but-2-ene;14-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-20-phenyl-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene;ethane
CID 144661712
11-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 118502936
3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(4,6-diphenyl-2-pyridinyl)carbazole
CID 118014177
16-(2,6-diphenylpyrimidin-4-yl)-10-thia-16-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,11,13,15(23),17,19,21-undecaene
CID 122466029
11-[5-(2,6-diphenyl-4-pyridinyl)-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole
CID 118502886
20-phenyl-14-(6-pyridin-3-yl-2-pyridinyl)-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene
CID 90267109
buta-1,3-diene;ethane;20-phenyl-14-(6-pyridin-3-yl-2-pyridinyl)-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene;prop-1-ene
CID 144661702
11-(4,6-diphenyl-2-pyridinyl)-1,11-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-2,4(12),5,7,9,13,15,17,19,21,23,25,27-tridecaene
CID 118330805
7-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-b]carbazole
CID 166563520
23-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-11-dibenzothiophen-2-yl-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene
CID 121340509
5-[4-(3-phenylphenyl)phenyl]-11-[6-phenyl-4-(4-phenylphenyl)-2-pyridinyl]indolo[3,2-b]carbazole
CID 121385503
7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-[1]benzothiolo[2,3-b]carbazole
CID 154946577

Frequently Asked Questions

What is the IUPAC name of 14-(4,6-diphenyl-2-pyridinyl)-20-[(3E,5Z)-hepta-3,5-dien-3-yl]-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene?
The IUPAC name of 14-(4,6-diphenyl-2-pyridinyl)-20-[(3E,5Z)-hepta-3,5-dien-3-yl]-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene (CID 144661705) is 14-(4,6-diphenyl-2-pyridinyl)-20-[(3E,5Z)-hepta-3,5-dien-3-yl]-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene.
What is the SMILES notation for 14-(4,6-diphenyl-2-pyridinyl)-20-[(3E,5Z)-hepta-3,5-dien-3-yl]-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene?
The canonical SMILES for 14-(4,6-diphenyl-2-pyridinyl)-20-[(3E,5Z)-hepta-3,5-dien-3-yl]-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene is C/C=C\C=C(/CC)n1ccc2cc3c(cc21)c1cc2c(cc1n3-c1cc(-c3ccccc3)cc(-c3ccccc3)n1)sc1ccccc12.
What is the InChIKey of 14-(4,6-diphenyl-2-pyridinyl)-20-[(3E,5Z)-hepta-3,5-dien-3-yl]-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene?
The InChIKey is JWEMCHZAPOFXJM-KCKFDWFNSA-N. The full InChI is InChI=1S/C44H33N3S/c1-3-5-18-33(4-2)46-22-21-31-24-40-36(27-39(31)46)35-26-37-34-19-12-13-20-42(34)48-43(37)28-41(35)47(40)44-25-32(29-14-8-6-9-15-29)23-38(45-44)30-16-10-7-11-17-30/h3,5-28H,4H2,1-2H3/b5-3-,33-18+.
What are the key properties of 14-(4,6-diphenyl-2-pyridinyl)-20-[(3E,5Z)-hepta-3,5-dien-3-yl]-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene?
14-(4,6-diphenyl-2-pyridinyl)-20-[(3E,5Z)-hepta-3,5-dien-3-yl]-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene has a molecular weight of 635.84 g/mol, XLogP of 12.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4,6-diphenyl-2-pyridinyl)-20-[(3E,5Z)-hepta-3,5-dien-3-yl]-10-thia-14,20-diazahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,21-decaene is sourced from PubChem (CID 144661705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).