5-tert-butyl-17,17-dimethyl-9-pyridin-3-yl-9-aza-17-silaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene

C39H32N2Si — CID 123804278

IUPAC5-tert-butyl-17,17-dimethyl-9-pyridin-3-yl-9-aza-17-silaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene
SMILESCC(C)(C)c1ccc2c(c1)c1c3ccc4cc5c(c6ccc(cc1n2-c1cccnc1)c3c46)[Si](C)(C)c1ccccc1-5
InChIInChI=1S/C39H32N2Si/c1-39(2,3)25-14-17-32-31(21-25)37-28-15-12-23-19-30-27-10-6-7-11-34(27)42(4,5)38(30)29-16-13-24(35(28)36(23)29)20-33(37)41(32)26-9-8-18-40-22-26/h6-22H,1-5H3
InChIKeyJRSSVWOJCMMKMP-UHFFFAOYSA-N
MW556.79 g/mol
LogP9.18
Rot. Bonds1

About 5-tert-butyl-17,17-dimethyl-9-pyridin-3-yl-9-aza-17-silaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene

5-tert-butyl-17,17-dimethyl-9-pyridin-3-yl-9-aza-17-silaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene (PubChem CID 123804278) has the molecular formula C39H32N2Si and a molecular weight of 556.79 g/mol. Its IUPAC name is 5-tert-butyl-17,17-dimethyl-9-pyridin-3-yl-9-aza-17-silaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene.

Molecular Properties

Compound Name5-tert-butyl-17,17-dimethyl-9-pyridin-3-yl-9-aza-17-silaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene
PubChem CID123804278
Molecular FormulaC39H32N2Si
Molecular Weight556.79 g/mol
Exact Mass556.23
IUPAC Name5-tert-butyl-17,17-dimethyl-9-pyridin-3-yl-9-aza-17-silaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene
SMILESCC(C)(C)c1ccc2c(c1)c1c3ccc4cc5c(c6ccc(cc1n2-c1cccnc1)c3c46)[Si](C)(C)c1ccccc1-5
InChIInChI=1S/C39H32N2Si/c1-39(2,3)25-14-17-32-31(21-25)37-28-15-12-23-19-30-27-10-6-7-11-34(27)42(4,5)38(30)29-16-13-24(35(28)36(23)29)20-33(37)41(32)26-9-8-18-40-22-26/h6-22H,1-5H3
InChIKeyJRSSVWOJCMMKMP-UHFFFAOYSA-N
XLogP9.18
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.79
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-17,17-dimethyl-9-pyridin-3-yl-9-aza-17-silaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene with MolForge

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Related Compounds

5,20-ditert-butyl-9,24-bis(3,5-dimethylphenyl)-9,24-diazaoctacyclo[13.13.2.02,10.03,8.012,29.017,25.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15,17(25),18(23),19,21,26(30),27-tetradecaene
CID 118133910
3,6-ditert-butyl-9-[6-(3,6-ditert-butylcarbazol-9-yl)-9,10-dipyridin-3-ylanthracen-2-yl]carbazole
CID 59357188
5-pyridin-3-ylbenzo[b]carbazole
CID 122464099
3,6-bis(4-naphthalen-2-ylphenyl)-9-pyridin-3-ylcarbazole
CID 177074748
7-phenyl-9-(9-pyridin-3-ylcarbazol-3-yl)benzo[c]carbazole
CID 129294310
8-[6-(3-tert-butyl-10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-5-phenylpyrido[4,3-b]indole
CID 88886632
14-phenyl-3-pyridin-3-yl-3,14-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene
CID 122465006
6,20-bis(3,6-ditert-butylcarbazol-9-yl)-10,16-diphenyl-10,16-diazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene
CID 146666361
3,6-ditert-butyl-9-(3-imidazol-1-ylphenyl)carbazole
CID 175094962
3,6-ditert-butyl-9-[3-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]carbazole
CID 122433856
3,6-ditert-butyl-9-[4-[3-(3,6-ditert-butylcarbazol-9-yl)-4-pyridinyl]-3-pyridinyl]carbazole
CID 122433677
3-iodo-9-pyridin-3-ylcarbazole
CID 156633056

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-17,17-dimethyl-9-pyridin-3-yl-9-aza-17-silaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene?
The IUPAC name of 5-tert-butyl-17,17-dimethyl-9-pyridin-3-yl-9-aza-17-silaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene (CID 123804278) is 5-tert-butyl-17,17-dimethyl-9-pyridin-3-yl-9-aza-17-silaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene.
What is the SMILES notation for 5-tert-butyl-17,17-dimethyl-9-pyridin-3-yl-9-aza-17-silaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene?
The canonical SMILES for 5-tert-butyl-17,17-dimethyl-9-pyridin-3-yl-9-aza-17-silaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene is CC(C)(C)c1ccc2c(c1)c1c3ccc4cc5c(c6ccc(cc1n2-c1cccnc1)c3c46)[Si](C)(C)c1ccccc1-5.
What is the InChIKey of 5-tert-butyl-17,17-dimethyl-9-pyridin-3-yl-9-aza-17-silaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene?
The InChIKey is JRSSVWOJCMMKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32N2Si/c1-39(2,3)25-14-17-32-31(21-25)37-28-15-12-23-19-30-27-10-6-7-11-34(27)42(4,5)38(30)29-16-13-24(35(28)36(23)29)20-33(37)41(32)26-9-8-18-40-22-26/h6-22H,1-5H3.
What are the key properties of 5-tert-butyl-17,17-dimethyl-9-pyridin-3-yl-9-aza-17-silaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene?
5-tert-butyl-17,17-dimethyl-9-pyridin-3-yl-9-aza-17-silaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene has a molecular weight of 556.79 g/mol, XLogP of 9.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-17,17-dimethyl-9-pyridin-3-yl-9-aza-17-silaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),18,20,22,25,27-tetradecaene is sourced from PubChem (CID 123804278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).