(1Z,3E)-5-[6-ethenyl-5-[(Z)-prop-1-enyl]-4-thia-21-azahexacyclo[11.11.0.02,10.03,7.014,22.015,20]tetracosa-1(13),2(10),3(7),5,8,11,14(22),15,17,19,23-undecaen-21-yl]-1,3-diphenylpenta-1,3-dien-1-amine

C44H34N2S — CID 142289640

IUPAC(1Z,3E)-5-[6-ethenyl-5-[(Z)-prop-1-enyl]-4-thia-21-azahexacyclo[11.11.0.02,10.03,7.014,22.015,20]tetracosa-1(13),2(10),3(7),5,8,11,14(22),15,17,19,23-undecaen-21-yl]-1,3-diphenylpenta-1,3-dien-1-amine
SMILESC=Cc1c(/C=C\C)sc2c1ccc1ccc3c(ccc4c3c3ccccc3n4C/C=C(\C=C(/N)c3ccccc3)c3ccccc3)c12
InChIInChI=1S/C44H34N2S/c1-3-13-41-33(4-2)36-23-21-31-20-22-35-34(42(31)44(36)47-41)24-25-40-43(35)37-18-11-12-19-39(37)46(40)27-26-32(29-14-7-5-8-15-29)28-38(45)30-16-9-6-10-17-30/h3-26,28H,2,27,45H2,1H3/b13-3-,32-26+,38-28-
InChIKeyVMOBRRJSDGVOLV-NAMJICJDSA-N
MW622.84 g/mol
LogP12.08
Rot. Bonds7

About (1Z,3E)-5-[6-ethenyl-5-[(Z)-prop-1-enyl]-4-thia-21-azahexacyclo[11.11.0.02,10.03,7.014,22.015,20]tetracosa-1(13),2(10),3(7),5,8,11,14(22),15,17,19,23-undecaen-21-yl]-1,3-diphenylpenta-1,3-dien-1-amine

(1Z,3E)-5-[6-ethenyl-5-[(Z)-prop-1-enyl]-4-thia-21-azahexacyclo[11.11.0.02,10.03,7.014,22.015,20]tetracosa-1(13),2(10),3(7),5,8,11,14(22),15,17,19,23-undecaen-21-yl]-1,3-diphenylpenta-1,3-dien-1-amine (PubChem CID 142289640) has the molecular formula C44H34N2S and a molecular weight of 622.84 g/mol. Its IUPAC name is (1Z,3E)-5-[6-ethenyl-5-[(Z)-prop-1-enyl]-4-thia-21-azahexacyclo[11.11.0.02,10.03,7.014,22.015,20]tetracosa-1(13),2(10),3(7),5,8,11,14(22),15,17,19,23-undecaen-21-yl]-1,3-diphenylpenta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-5-[6-ethenyl-5-[(Z)-prop-1-enyl]-4-thia-21-azahexacyclo[11.11.0.02,10.03,7.014,22.015,20]tetracosa-1(13),2(10),3(7),5,8,11,14(22),15,17,19,23-undecaen-21-yl]-1,3-diphenylpenta-1,3-dien-1-amine
PubChem CID142289640
Molecular FormulaC44H34N2S
Molecular Weight622.84 g/mol
Exact Mass622.24
IUPAC Name(1Z,3E)-5-[6-ethenyl-5-[(Z)-prop-1-enyl]-4-thia-21-azahexacyclo[11.11.0.02,10.03,7.014,22.015,20]tetracosa-1(13),2(10),3(7),5,8,11,14(22),15,17,19,23-undecaen-21-yl]-1,3-diphenylpenta-1,3-dien-1-amine
SMILESC=Cc1c(/C=C\C)sc2c1ccc1ccc3c(ccc4c3c3ccccc3n4C/C=C(\C=C(/N)c3ccccc3)c3ccccc3)c12
InChIInChI=1S/C44H34N2S/c1-3-13-41-33(4-2)36-23-21-31-20-22-35-34(42(31)44(36)47-41)24-25-40-43(35)37-18-11-12-19-39(37)46(40)27-26-32(29-14-7-5-8-15-29)28-38(45)30-16-9-6-10-17-30/h3-26,28H,2,27,45H2,1H3/b13-3-,32-26+,38-28-
InChIKeyVMOBRRJSDGVOLV-NAMJICJDSA-N
XLogP12.08
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.84
LogP ≤ 512.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1Z,3E)-5-[6-ethenyl-5-[(Z)-prop-1-enyl]-4-thia-21-azahexacyclo[11.11.0.02,10.03,7.014,22.015,20]tetracosa-1(13),2(10),3(7),5,8,11,14(22),15,17,19,23-undecaen-21-yl]-1,3-diphenylpenta-1,3-dien-1-amine with MolForge

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Related Compounds

6-ethenyl-23-phenyl-5-[(Z)-prop-1-enyl]-4-thia-11,18,23-triazaoctacyclo[18.11.0.02,10.03,7.011,19.012,17.022,30.024,29]hentriaconta-1(20),2(10),3(7),5,8,12,14,16,18,21,24,26,28,30-tetradecaene
CID 154992100
14-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 144508464
(E)-N-(benzo[c]carbazol-7-ylmethyl)-1-[2,3-bis(ethenyl)-1-benzothiophen-7-yl]-1-[2-(methylideneamino)furan-3-yl]methanimine
CID 144816293
ethane;(1Z,3E,6Z,7Z)-6-ethylidene-1-phenyl-3-[4-(4-phenyl-4,19-diazaheptacyclo[15.11.0.02,14.03,11.05,10.018,26.020,25]octacosa-1(17),2(14),3(11),5,7,9,12,15,18(26),20,22,24,27-tridecaen-19-yl)phenyl]nona-1,3,7-trien-1-amine
CID 142289966
3-ethenyl-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-amine
CID 145360955
5-ethenyl-20-phenyl-4-[(Z)-prop-1-enyl]-3-thia-8,11,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14,16,18-nonaene
CID 146651451
(1Z,3E)-1,5-diphenyl-3-[4-(18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaen-9-yl)phenyl]penta-1,3-dien-1-amine
CID 142289977
2-[3-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 146541621
16-[6-ethenyl-5-[(Z)-prop-1-enyl]naphthalen-2-yl]-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 154975124
(Z)-3-[4-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]carbazol-9-yl]phenyl]-N-methyl-1,3-diphenylprop-2-en-1-amine
CID 145327097
14-[5-(2,6-diphenyl-4-pyridinyl)-2-pyridinyl]-5-ethenyl-4-[(Z)-prop-1-enyl]-3-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),4,7,9,11,15,17,19-nonaene
CID 155257227
10-ethenyl-5-phenyl-9-[(Z)-prop-1-enyl]thieno[2,3-j]phenanthridin-6-one
CID 154979971

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-5-[6-ethenyl-5-[(Z)-prop-1-enyl]-4-thia-21-azahexacyclo[11.11.0.02,10.03,7.014,22.015,20]tetracosa-1(13),2(10),3(7),5,8,11,14(22),15,17,19,23-undecaen-21-yl]-1,3-diphenylpenta-1,3-dien-1-amine?
The IUPAC name of (1Z,3E)-5-[6-ethenyl-5-[(Z)-prop-1-enyl]-4-thia-21-azahexacyclo[11.11.0.02,10.03,7.014,22.015,20]tetracosa-1(13),2(10),3(7),5,8,11,14(22),15,17,19,23-undecaen-21-yl]-1,3-diphenylpenta-1,3-dien-1-amine (CID 142289640) is (1Z,3E)-5-[6-ethenyl-5-[(Z)-prop-1-enyl]-4-thia-21-azahexacyclo[11.11.0.02,10.03,7.014,22.015,20]tetracosa-1(13),2(10),3(7),5,8,11,14(22),15,17,19,23-undecaen-21-yl]-1,3-diphenylpenta-1,3-dien-1-amine.
What is the SMILES notation for (1Z,3E)-5-[6-ethenyl-5-[(Z)-prop-1-enyl]-4-thia-21-azahexacyclo[11.11.0.02,10.03,7.014,22.015,20]tetracosa-1(13),2(10),3(7),5,8,11,14(22),15,17,19,23-undecaen-21-yl]-1,3-diphenylpenta-1,3-dien-1-amine?
The canonical SMILES for (1Z,3E)-5-[6-ethenyl-5-[(Z)-prop-1-enyl]-4-thia-21-azahexacyclo[11.11.0.02,10.03,7.014,22.015,20]tetracosa-1(13),2(10),3(7),5,8,11,14(22),15,17,19,23-undecaen-21-yl]-1,3-diphenylpenta-1,3-dien-1-amine is C=Cc1c(/C=C\C)sc2c1ccc1ccc3c(ccc4c3c3ccccc3n4C/C=C(\C=C(/N)c3ccccc3)c3ccccc3)c12.
What is the InChIKey of (1Z,3E)-5-[6-ethenyl-5-[(Z)-prop-1-enyl]-4-thia-21-azahexacyclo[11.11.0.02,10.03,7.014,22.015,20]tetracosa-1(13),2(10),3(7),5,8,11,14(22),15,17,19,23-undecaen-21-yl]-1,3-diphenylpenta-1,3-dien-1-amine?
The InChIKey is VMOBRRJSDGVOLV-NAMJICJDSA-N. The full InChI is InChI=1S/C44H34N2S/c1-3-13-41-33(4-2)36-23-21-31-20-22-35-34(42(31)44(36)47-41)24-25-40-43(35)37-18-11-12-19-39(37)46(40)27-26-32(29-14-7-5-8-15-29)28-38(45)30-16-9-6-10-17-30/h3-26,28H,2,27,45H2,1H3/b13-3-,32-26+,38-28-.
What are the key properties of (1Z,3E)-5-[6-ethenyl-5-[(Z)-prop-1-enyl]-4-thia-21-azahexacyclo[11.11.0.02,10.03,7.014,22.015,20]tetracosa-1(13),2(10),3(7),5,8,11,14(22),15,17,19,23-undecaen-21-yl]-1,3-diphenylpenta-1,3-dien-1-amine?
(1Z,3E)-5-[6-ethenyl-5-[(Z)-prop-1-enyl]-4-thia-21-azahexacyclo[11.11.0.02,10.03,7.014,22.015,20]tetracosa-1(13),2(10),3(7),5,8,11,14(22),15,17,19,23-undecaen-21-yl]-1,3-diphenylpenta-1,3-dien-1-amine has a molecular weight of 622.84 g/mol, XLogP of 12.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-5-[6-ethenyl-5-[(Z)-prop-1-enyl]-4-thia-21-azahexacyclo[11.11.0.02,10.03,7.014,22.015,20]tetracosa-1(13),2(10),3(7),5,8,11,14(22),15,17,19,23-undecaen-21-yl]-1,3-diphenylpenta-1,3-dien-1-amine is sourced from PubChem (CID 142289640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).