12-N,18-N-diphenyl-12-N,18-N-bis(4-trimethylsilylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,14'-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine — IUPAC name, SMILES, InChIKey & properties

Name: 12-N,18-N-diphenyl-12-N,18-N-bis(4-trimethylsilylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,14'-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 12-N,18-N-diphenyl-12-N,18-N-bis(4-trimethylsilylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,14'-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine

12-N,18-N-diphenyl-12-N,18-N-bis(4-trimethylsilylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,14'-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine (PubChem CID 153444083) has the molecular formula C73H57N3O2SSi2 and a molecular weight of 1096.52 g/mol. Its IUPAC name is 12-N,18-N-diphenyl-12-N,18-N-bis(4-trimethylsilylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,14'-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine.

Molecular Properties

Compound Name	12-N,18-N-diphenyl-12-N,18-N-bis(4-trimethylsilylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,14'-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine
PubChem CID	153444083
Molecular Formula	C73H57N3O2SSi2
Molecular Weight	1096.52 g/mol
Exact Mass	1095.37
IUPAC Name	12-N,18-N-diphenyl-12-N,18-N-bis(4-trimethylsilylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,14'-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine
SMILES	C[Si](C)(C)c1ccc(N(c2ccccc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccccc4)c4ccc([Si](C)(C)C)cc4)c4c2oc2ccccc24)C32c3ccccc3N3c4ccccc4Sc4cccc2c43)cc1
InChI	InChI=1S/C73H57N3O2SSi2/c1-80(2,3)50-40-36-48(37-41-50)74(46-22-9-7-10-23-46)60-44-57-69(72-66(60)52-26-13-18-32-62(52)78-72)68-56(73(57)54-28-15-16-30-58(54)76-59-31-17-20-34-64(59)79-65-35-21-29-55(73)70(65)76)45-61(71-67(68)53-27-14-19-33-63(53)77-71)75(47-24-11-8-12-25-47)49-38-42-51(43-39-49)81(4,5)6/h7-45H,1-6H3
InChIKey	XDHLYMDRSQHBBU-UHFFFAOYSA-N
XLogP	20.13
TPSA	36.00 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	81
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1096.52
LogP ≤ 5	20.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Analyze 12-N,18-N-diphenyl-12-N,18-N-bis(4-trimethylsilylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,14'-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-N,18-N-diphenyl-12-N,18-N-bis(4-trimethylsilylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,14'-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine?

The IUPAC name of 12-N,18-N-diphenyl-12-N,18-N-bis(4-trimethylsilylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,14'-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine (CID 153444083) is 12-N,18-N-diphenyl-12-N,18-N-bis(4-trimethylsilylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,14'-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine.

What is the SMILES notation for 12-N,18-N-diphenyl-12-N,18-N-bis(4-trimethylsilylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,14'-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine?

The canonical SMILES for 12-N,18-N-diphenyl-12-N,18-N-bis(4-trimethylsilylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,14'-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine is C[Si](C)(C)c1ccc(N(c2ccccc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccccc4)c4ccc([Si](C)(C)C)cc4)c4c2oc2ccccc24)C32c3ccccc3N3c4ccccc4Sc4cccc2c43)cc1.

What is the InChIKey of 12-N,18-N-diphenyl-12-N,18-N-bis(4-trimethylsilylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,14'-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine?

The InChIKey is XDHLYMDRSQHBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H57N3O2SSi2/c1-80(2,3)50-40-36-48(37-41-50)74(46-22-9-7-10-23-46)60-44-57-69(72-66(60)52-26-13-18-32-62(52)78-72)68-56(73(57)54-28-15-16-30-58(54)76-59-31-17-20-34-64(59)79-65-35-21-29-55(73)70(65)76)45-61(71-67(68)53-27-14-19-33-63(53)77-71)75(47-24-11-8-12-25-47)49-38-42-51(43-39-49)81(4,5)6/h7-45H,1-6H3.

What are the key properties of 12-N,18-N-diphenyl-12-N,18-N-bis(4-trimethylsilylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,14'-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine?

Where does this data come from?

All data for 12-N,18-N-diphenyl-12-N,18-N-bis(4-trimethylsilylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,14'-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine is sourced from PubChem (CID 153444083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).