30-(2,6-dicyclohexylcyclohexyl)-19-N,19-N,33-N,33-N,16,36-hexakis-phenylspiro[22-oxa-26-thia-16,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19,33-diamine — IUPAC name, SMILES, InChIKey & properties

Name: 30-(2,6-dicyclohexylcyclohexyl)-19-N,19-N,33-N,33-N,16,36-hexakis-phenylspiro[22-oxa-26-thia-16,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19,33-diamine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 30-(2,6-dicyclohexylcyclohexyl)-19-N,19-N,33-N,33-N,16,36-hexakis-phenylspiro[22-oxa-26-thia-16,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19,33-diamine

30-(2,6-dicyclohexylcyclohexyl)-19-N,19-N,33-N,33-N,16,36-hexakis-phenylspiro[22-oxa-26-thia-16,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19,33-diamine (PubChem CID 164764452) has the molecular formula C103H85B2N5OS and a molecular weight of 1462.54 g/mol. Its IUPAC name is 30-(2,6-dicyclohexylcyclohexyl)-19-N,19-N,33-N,33-N,16,36-hexakis-phenylspiro[22-oxa-26-thia-16,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19,33-diamine.

Molecular Properties

Compound Name	30-(2,6-dicyclohexylcyclohexyl)-19-N,19-N,33-N,33-N,16,36-hexakis-phenylspiro[22-oxa-26-thia-16,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19,33-diamine
PubChem CID	164764452
Molecular Formula	C103H85B2N5OS
Molecular Weight	1462.54 g/mol
Exact Mass	1461.67
IUPAC Name	30-(2,6-dicyclohexylcyclohexyl)-19-N,19-N,33-N,33-N,16,36-hexakis-phenylspiro[22-oxa-26-thia-16,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19,33-diamine
SMILES	c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2cc4c(cc2O3)Sc2cc3c(cc2C42c4ccccc4-c4ccccc42)B2c4ccccc4N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc(c42)N3C2C(C3CCCCC3)CCCC2C2CCCCC2)cc1
InChI	InChI=1S/C103H85B2N5OS/c1-9-34-68(35-10-1)78-52-33-53-79(69-36-11-2-12-37-69)102(78)110-92-66-98-84(64-88(92)104-86-56-29-31-58-90(86)108(74-46-21-7-22-47-74)93-60-76(61-94(110)100(93)104)106(70-38-13-3-14-39-70)71-40-15-4-16-41-71)103(82-54-27-25-50-80(82)81-51-26-28-55-83(81)103)85-65-89-96(67-99(85)112-98)111-97-63-77(107(72-42-17-5-18-43-72)73-44-19-6-20-45-73)62-95-101(97)105(89)87-57-30-32-59-91(87)109(95)75-48-23-8-24-49-75/h3-8,13-32,38-51,54-69,78-79,102H,1-2,9-12,33-37,52-53H2
InChIKey	JQWIQIDQTOEQKA-UHFFFAOYSA-N
XLogP	23.56
TPSA	25.43 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	112
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1462.54
LogP ≤ 5	23.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Analyze 30-(2,6-dicyclohexylcyclohexyl)-19-N,19-N,33-N,33-N,16,36-hexakis-phenylspiro[22-oxa-26-thia-16,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19,33-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 30-(2,6-dicyclohexylcyclohexyl)-19-N,19-N,33-N,33-N,16,36-hexakis-phenylspiro[22-oxa-26-thia-16,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19,33-diamine?

The IUPAC name of 30-(2,6-dicyclohexylcyclohexyl)-19-N,19-N,33-N,33-N,16,36-hexakis-phenylspiro[22-oxa-26-thia-16,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19,33-diamine (CID 164764452) is 30-(2,6-dicyclohexylcyclohexyl)-19-N,19-N,33-N,33-N,16,36-hexakis-phenylspiro[22-oxa-26-thia-16,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19,33-diamine.

What is the SMILES notation for 30-(2,6-dicyclohexylcyclohexyl)-19-N,19-N,33-N,33-N,16,36-hexakis-phenylspiro[22-oxa-26-thia-16,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19,33-diamine?

The canonical SMILES for 30-(2,6-dicyclohexylcyclohexyl)-19-N,19-N,33-N,33-N,16,36-hexakis-phenylspiro[22-oxa-26-thia-16,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19,33-diamine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2cc4c(cc2O3)Sc2cc3c(cc2C42c4ccccc4-c4ccccc42)B2c4ccccc4N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc(c42)N3C2C(C3CCCCC3)CCCC2C2CCCCC2)cc1.

What is the InChIKey of 30-(2,6-dicyclohexylcyclohexyl)-19-N,19-N,33-N,33-N,16,36-hexakis-phenylspiro[22-oxa-26-thia-16,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19,33-diamine?

The InChIKey is JQWIQIDQTOEQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C103H85B2N5OS/c1-9-34-68(35-10-1)78-52-33-53-79(69-36-11-2-12-37-69)102(78)110-92-66-98-84(64-88(92)104-86-56-29-31-58-90(86)108(74-46-21-7-22-47-74)93-60-76(61-94(110)100(93)104)106(70-38-13-3-14-39-70)71-40-15-4-16-41-71)103(82-54-27-25-50-80(82)81-51-26-28-55-83(81)103)85-65-89-96(67-99(85)112-98)111-97-63-77(107(72-42-17-5-18-43-72)73-44-19-6-20-45-73)62-95-101(97)105(89)87-57-30-32-59-91(87)109(95)75-48-23-8-24-49-75/h3-8,13-32,38-51,54-69,78-79,102H,1-2,9-12,33-37,52-53H2.

What are the key properties of 30-(2,6-dicyclohexylcyclohexyl)-19-N,19-N,33-N,33-N,16,36-hexakis-phenylspiro[22-oxa-26-thia-16,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19,33-diamine?

Where does this data come from?

All data for 30-(2,6-dicyclohexylcyclohexyl)-19-N,19-N,33-N,33-N,16,36-hexakis-phenylspiro[22-oxa-26-thia-16,30,36-triaza-1,9-diboraundecacyclo[29.11.1.19,17.02,29.04,27.06,25.08,23.010,15.035,43.037,42.021,44]tetratetraconta-2,4(27),6(25),7,10,12,14,17(44),18,20,23,28,31,33,35(43),37,39,41-octadecaene-5,9'-fluorene]-19,33-diamine is sourced from PubChem (CID 164764452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).