(3Z)-penta-1,3-diene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-amine

C42H31N3S — CID 145313985

IUPAC(3Z)-penta-1,3-diene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-amine
SMILESC=C/C=C\C.Nn1c2ccccc2c2ccc3c(c21)Sc1ccccc1C31c2ccccc2-n2c3ccccc3c3cccc1c32
InChIInChI=1S/C37H23N3S.C5H8/c38-40-31-17-6-2-11-23(31)25-20-21-29-36(35(25)40)41-33-19-8-4-14-27(33)37(29)26-13-3-7-18-32(26)39-30-16-5-1-10-22(30)24-12-9-15-28(37)34(24)39;1-3-5-4-2/h1-21H,38H2;3-5H,1H2,2H3/b;5-4-
InChIKeyPMDTXWSTPRKBEK-GUHKXDMSSA-N
MW609.80 g/mol
LogP10.51
Rot. Bonds1

About (3Z)-penta-1,3-diene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-amine

(3Z)-penta-1,3-diene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-amine (PubChem CID 145313985) has the molecular formula C42H31N3S and a molecular weight of 609.80 g/mol. Its IUPAC name is (3Z)-penta-1,3-diene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-amine.

Molecular Properties

Compound Name(3Z)-penta-1,3-diene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-amine
PubChem CID145313985
Molecular FormulaC42H31N3S
Molecular Weight609.80 g/mol
Exact Mass609.22
IUPAC Name(3Z)-penta-1,3-diene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-amine
SMILESC=C/C=C\C.Nn1c2ccccc2c2ccc3c(c21)Sc1ccccc1C31c2ccccc2-n2c3ccccc3c3cccc1c32
InChIInChI=1S/C37H23N3S.C5H8/c38-40-31-17-6-2-11-23(31)25-20-21-29-36(35(25)40)41-33-19-8-4-14-27(33)37(29)26-13-3-7-18-32(26)39-30-16-5-1-10-22(30)24-12-9-15-28(37)34(24)39;1-3-5-4-2/h1-21H,38H2;3-5H,1H2,2H3/b;5-4-
InChIKeyPMDTXWSTPRKBEK-GUHKXDMSSA-N
XLogP10.51
TPSA35.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.80
LogP ≤ 510.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3Z)-penta-1,3-diene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-amine with MolForge

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Related Compounds

13'-(4,6-diphenyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]
CID 134351552
5'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole]
CID 145314099
5'-(9-phenylcarbazol-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole]
CID 134351716
10'-(9-naphthalen-2-ylcarbazol-3-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene];13'-(9-naphthalen-2-ylcarbazol-3-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]
CID 157496637
ethane;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 158101812
N,N-bis(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-amine
CID 135140219
4'-dibenzofuran-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]
CID 135140198
2'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]
CID 135139965
spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-10-oxa-14-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]
CID 134351939
ethane;(Z)-N-ethyl-N'-methylidene-1-phenyl-3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylprop-2-ene-1,3-diimine;hexa-1,5-diene
CID 145313858
spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-10,21-dithiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]
CID 134351794
4'-(9,9-dimethylfluoren-2-yl)-5-(9-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylphenanthren-3-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]
CID 163805630

Frequently Asked Questions

What is the IUPAC name of (3Z)-penta-1,3-diene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-amine?
The IUPAC name of (3Z)-penta-1,3-diene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-amine (CID 145313985) is (3Z)-penta-1,3-diene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-amine.
What is the SMILES notation for (3Z)-penta-1,3-diene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-amine?
The canonical SMILES for (3Z)-penta-1,3-diene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-amine is C=C/C=C\C.Nn1c2ccccc2c2ccc3c(c21)Sc1ccccc1C31c2ccccc2-n2c3ccccc3c3cccc1c32.
What is the InChIKey of (3Z)-penta-1,3-diene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-amine?
The InChIKey is PMDTXWSTPRKBEK-GUHKXDMSSA-N. The full InChI is InChI=1S/C37H23N3S.C5H8/c38-40-31-17-6-2-11-23(31)25-20-21-29-36(35(25)40)41-33-19-8-4-14-27(33)37(29)26-13-3-7-18-32(26)39-30-16-5-1-10-22(30)24-12-9-15-28(37)34(24)39;1-3-5-4-2/h1-21H,38H2;3-5H,1H2,2H3/b;5-4-.
What are the key properties of (3Z)-penta-1,3-diene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-amine?
(3Z)-penta-1,3-diene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-amine has a molecular weight of 609.80 g/mol, XLogP of 10.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-penta-1,3-diene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-amine is sourced from PubChem (CID 145313985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).