24-[4-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene

About 24-[4-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene

24-[4-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene (PubChem CID 153165521) has the molecular formula C46H33N3S and a molecular weight of 659.86 g/mol. Its IUPAC name is 24-[4-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene.

Molecular Properties

Compound Name	24-[4-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
PubChem CID	153165521
Molecular Formula	C46H33N3S
Molecular Weight	659.86 g/mol
Exact Mass	659.24
IUPAC Name	24-[4-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
SMILES	C/C=C\C=C/C=C(\C)c1cc(-c2ccc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)cc2)cc(-c2ccccn2)n1
InChI	InChI=1S/C46H33N3S/c1-3-4-5-6-15-30(2)39-28-32(29-40(48-39)38-20-13-14-27-47-38)31-23-25-33(26-24-31)49-41-21-11-9-18-36(41)43-34-16-7-8-17-35(34)44-37-19-10-12-22-42(37)50-46(44)45(43)49/h3-29H,1-2H3/b4-3-,6-5-,30-15+
InChIKey	WDEJEFOXMLIKJE-RRQFIVPDSA-N
XLogP	12.96
TPSA	30.71 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.86
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 24-[4-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?

The IUPAC name of 24-[4-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene (CID 153165521) is 24-[4-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene.

What is the SMILES notation for 24-[4-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?

The canonical SMILES for 24-[4-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene is C/C=C\C=C/C=C(\C)c1cc(-c2ccc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)cc2)cc(-c2ccccn2)n1.

What is the InChIKey of 24-[4-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?

The InChIKey is WDEJEFOXMLIKJE-RRQFIVPDSA-N. The full InChI is InChI=1S/C46H33N3S/c1-3-4-5-6-15-30(2)39-28-32(29-40(48-39)38-20-13-14-27-47-38)31-23-25-33(26-24-31)49-41-21-11-9-18-36(41)43-34-16-7-8-17-35(34)44-37-19-10-12-22-42(37)50-46(44)45(43)49/h3-29H,1-2H3/b4-3-,6-5-,30-15+.

What are the key properties of 24-[4-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?

24-[4-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene has a molecular weight of 659.86 g/mol, XLogP of 12.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 24-[4-[2-[(2E,4Z,6Z)-octa-2,4,6-trien-2-yl]-6-pyridin-2-yl-4-pyridinyl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 153165521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).