(4Z)-4-[5-[3-(10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]hexa-1,5-dien-3-imine

About (4Z)-4-[5-[3-(10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]hexa-1,5-dien-3-imine

(4Z)-4-[5-[3-(10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]hexa-1,5-dien-3-imine (PubChem CID 144803444) has the molecular formula C37H25N3OS and a molecular weight of 559.69 g/mol. Its IUPAC name is (4Z)-4-[5-[3-(10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]hexa-1,5-dien-3-imine.

Molecular Properties

Compound Name	(4Z)-4-[5-[3-(10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]hexa-1,5-dien-3-imine
PubChem CID	144803444
Molecular Formula	C37H25N3OS
Molecular Weight	559.69 g/mol
Exact Mass	559.17
IUPAC Name	(4Z)-4-[5-[3-(10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]hexa-1,5-dien-3-imine
SMILES	[H]/N=C(\C=C)C(C=C)=C1C=CC(c2cccc(-n3c4cc5c(cc4c4sc6ccccc6c43)oc3ccccc35)c2)=CN1
InChI	InChI=1S/C37H25N3OS/c1-3-25(30(38)4-2)31-17-16-23(21-39-31)22-10-9-11-24(18-22)40-32-19-28-26-12-5-7-14-33(26)41-34(28)20-29(32)37-36(40)27-13-6-8-15-35(27)42-37/h3-21,38-39H,1-2H2/b31-25-,38-30+
InChIKey	XTCGFWYSABRTSJ-WXKZWSSPSA-N
XLogP	10.04
TPSA	53.95 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[5-[3-(10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]hexa-1,5-dien-3-imine?

The IUPAC name of (4Z)-4-[5-[3-(10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]hexa-1,5-dien-3-imine (CID 144803444) is (4Z)-4-[5-[3-(10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]hexa-1,5-dien-3-imine.

What is the SMILES notation for (4Z)-4-[5-[3-(10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]hexa-1,5-dien-3-imine?

The canonical SMILES for (4Z)-4-[5-[3-(10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]hexa-1,5-dien-3-imine is [H]/N=C(\C=C)C(C=C)=C1C=CC(c2cccc(-n3c4cc5c(cc4c4sc6ccccc6c43)oc3ccccc35)c2)=CN1.

What is the InChIKey of (4Z)-4-[5-[3-(10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]hexa-1,5-dien-3-imine?

The InChIKey is XTCGFWYSABRTSJ-WXKZWSSPSA-N. The full InChI is InChI=1S/C37H25N3OS/c1-3-25(30(38)4-2)31-17-16-23(21-39-31)22-10-9-11-24(18-22)40-32-19-28-26-12-5-7-14-33(26)41-34(28)20-29(32)37-36(40)27-13-6-8-15-35(27)42-37/h3-21,38-39H,1-2H2/b31-25-,38-30+.

What are the key properties of (4Z)-4-[5-[3-(10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]hexa-1,5-dien-3-imine?

(4Z)-4-[5-[3-(10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]hexa-1,5-dien-3-imine has a molecular weight of 559.69 g/mol, XLogP of 10.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[5-[3-(10-oxa-15-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaen-23-yl)phenyl]-1H-pyridin-2-ylidene]hexa-1,5-dien-3-imine is sourced from PubChem (CID 144803444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).