20-tert-butyl-16-[(3E)-penta-1,3-dien-3-yl]-24-phenyl-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene

C37H32N2 — CID 144605810

IUPAC20-tert-butyl-16-[(3E)-penta-1,3-dien-3-yl]-24-phenyl-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene
SMILESC=C/C(=C\C)n1c2ccc(C(C)(C)C)cc2c2c1c1c3ccccc3c3ccccc3c1n2-c1ccccc1
InChIInChI=1S/C37H32N2/c1-6-25(7-2)38-32-22-21-24(37(3,4)5)23-31(32)35-36(38)33-29-19-13-11-17-27(29)28-18-12-14-20-30(28)34(33)39(35)26-15-9-8-10-16-26/h6-23H,1H2,2-5H3/b25-7+
InChIKeyQEKRQRKRILECBY-JRXWSOMVSA-N
MW504.68 g/mol
LogP10.39
Rot. Bonds3

About 20-tert-butyl-16-[(3E)-penta-1,3-dien-3-yl]-24-phenyl-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene

20-tert-butyl-16-[(3E)-penta-1,3-dien-3-yl]-24-phenyl-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene (PubChem CID 144605810) has the molecular formula C37H32N2 and a molecular weight of 504.68 g/mol. Its IUPAC name is 20-tert-butyl-16-[(3E)-penta-1,3-dien-3-yl]-24-phenyl-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene.

Molecular Properties

Compound Name20-tert-butyl-16-[(3E)-penta-1,3-dien-3-yl]-24-phenyl-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene
PubChem CID144605810
Molecular FormulaC37H32N2
Molecular Weight504.68 g/mol
Exact Mass504.26
IUPAC Name20-tert-butyl-16-[(3E)-penta-1,3-dien-3-yl]-24-phenyl-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene
SMILESC=C/C(=C\C)n1c2ccc(C(C)(C)C)cc2c2c1c1c3ccccc3c3ccccc3c1n2-c1ccccc1
InChIInChI=1S/C37H32N2/c1-6-25(7-2)38-32-22-21-24(37(3,4)5)23-31(32)35-36(38)33-29-19-13-11-17-27(29)28-18-12-14-20-30(28)34(33)39(35)26-15-9-8-10-16-26/h6-23H,1H2,2-5H3/b25-7+
InChIKeyQEKRQRKRILECBY-JRXWSOMVSA-N
XLogP10.39
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.68
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 20-tert-butyl-16-[(3E)-penta-1,3-dien-3-yl]-24-phenyl-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene with MolForge

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Related Compounds

9-tert-butyl-5,12-diphenylindolo[3,2-c]carbazole
CID 58489582
11-[(3E)-penta-1,3-dien-3-yl]-5-phenylindolo[3,2-b]carbazole
CID 126538258
2-tert-butyl-9-carbazol-9-yl-5,12-diphenylindolo[3,2-c]carbazole
CID 58489622
3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole
CID 59399314
15-(4-tert-butylphenyl)-4,26-diphenyl-4,15,26-triazaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19(27),20,22,24-dodecaene
CID 176965488
1-[(3E)-penta-1,3-dien-3-yl]-3-N,7,10-triphenylpyrrolo[2,3-a]carbazole-2,3-diamine
CID 144646005
12-(3-tert-butylphenyl)-11-phenylindolo[2,3-a]carbazole
CID 170268517
2,7-bis(3,6-ditert-butylcarbazol-9-yl)-9-(9-phenylcarbazol-3-yl)carbazole
CID 121355698
2,9-ditert-butyl-5-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole
CID 142315031
3,6-ditert-butyl-9-(3-carbazol-9-ylphenyl)carbazole
CID 59399108
12,15-diphenyl-12,15-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-1(16),2(14),3,5(13),6,8,10,17,19,21,23,25,27-tridecaene
CID 130452310
1,2-bis(3,6-ditert-butylcarbazol-9-yl)-3-isocyano-9-phenylcarbazole
CID 155617153

Frequently Asked Questions

What is the IUPAC name of 20-tert-butyl-16-[(3E)-penta-1,3-dien-3-yl]-24-phenyl-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene?
The IUPAC name of 20-tert-butyl-16-[(3E)-penta-1,3-dien-3-yl]-24-phenyl-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene (CID 144605810) is 20-tert-butyl-16-[(3E)-penta-1,3-dien-3-yl]-24-phenyl-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene.
What is the SMILES notation for 20-tert-butyl-16-[(3E)-penta-1,3-dien-3-yl]-24-phenyl-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene?
The canonical SMILES for 20-tert-butyl-16-[(3E)-penta-1,3-dien-3-yl]-24-phenyl-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene is C=C/C(=C\C)n1c2ccc(C(C)(C)C)cc2c2c1c1c3ccccc3c3ccccc3c1n2-c1ccccc1.
What is the InChIKey of 20-tert-butyl-16-[(3E)-penta-1,3-dien-3-yl]-24-phenyl-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene?
The InChIKey is QEKRQRKRILECBY-JRXWSOMVSA-N. The full InChI is InChI=1S/C37H32N2/c1-6-25(7-2)38-32-22-21-24(37(3,4)5)23-31(32)35-36(38)33-29-19-13-11-17-27(29)28-18-12-14-20-30(28)34(33)39(35)26-15-9-8-10-16-26/h6-23H,1H2,2-5H3/b25-7+.
What are the key properties of 20-tert-butyl-16-[(3E)-penta-1,3-dien-3-yl]-24-phenyl-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene?
20-tert-butyl-16-[(3E)-penta-1,3-dien-3-yl]-24-phenyl-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene has a molecular weight of 504.68 g/mol, XLogP of 10.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-tert-butyl-16-[(3E)-penta-1,3-dien-3-yl]-24-phenyl-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene is sourced from PubChem (CID 144605810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).